5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 440211
• Molecular Formular: C16H26N4O4
• Molecular Mass: 338.40204
• Monoisotopic Mass: 338.19540533
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C16H26N4O4/c1-11-17-6-14(15(22)18-11)16(23)20-8-12(13(9-20)10-21)7-19(2)4-5-24-3/h6,12-13,21H,4-5,7-10H2,1-3H3,(H,17,18,22)/t12-,13-/m1/s1
• InChIKey: HUHDMGOXQLEWGL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.4336796
• LogD (pH = 7.4): -3.8140466
• Log P: -2.7807872
• Molar Refractivity: 89.9539 cm^3
• Polarizability: 34.546913 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -3.53
• LOG S: 0.04
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 7