3-[(dimethylamino)methyl]-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 606156
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)14-17-8-13(12(3)18-14)15(21)20-7-6-16(22,10-20)9-19(4)5/h8,11,22H,6-7,9-10H2,1-5H3
• InChIKey: SUTZPJZXLYPTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9955826
• LogD (pH = 7.4): -1.335319
• Log P: 0.26424766
• Molar Refractivity: 86.779 cm^3
• Polarizability: 32.907722 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.0
• LOG S: -1.89
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4