6-(aminomethyl)-2-(3-{[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 866271
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1([nH]c(=O)cc(n1)CN)c1cc(CN2C(Cn3cncc3)CCC2)ccc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC1Cn1cncc1
• InChI: InChI=1S/C20H24N6O/c21-11-17-10-19(27)24-20(23-17)16-4-1-3-15(9-16)12-26-7-2-5-18(26)13-25-8-6-22-14-25/h1,3-4,6,8-10,14,18H,2,5,7,11-13,21H2,(H,23,24,27)
• InChIKey: VUVRVQWYUVGGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-(3-{[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(aminomethyl)-2-(3-{[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(aminomethyl)-2-(3-{[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.378429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.3665285
• LogD (pH = 7.4): -2.0200262
• Log P: 0.10066612
• Molar Refractivity: 106.7349 cm^3
• Polarizability: 40.184807 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -3.14
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 6