2-{[(3S)-1-benzylpyrrolidin-3-yl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 740734
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1[nH]c(N[C@H]2CCN(C2)Cc2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C18H23N5O/c24-17-15-6-8-19-10-16(15)21-18(22-17)20-14-7-9-23(12-14)11-13-4-2-1-3-5-13/h1-5,14,19H,6-12H2,(H2,20,21,22,24)/t14-/m0/s1
• InChIKey: MPKMEHFWMHUSRP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S)-1-benzylpyrrolidin-3-yl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(3S)-1-benzylpyrrolidin-3-yl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-{[(3S)-1-benzylpyrrolidin-3-yl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.146437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.602143
• LogD (pH = 7.4): -1.1133162
• Log P: 0.22266422
• Molar Refractivity: 94.5418 cm^3
• Polarizability: 36.121223 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.8
• LOG S: -2.26
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4