2-{[(1R,2R)-2-(benzyloxy)cyclopentyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 658780
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=c1[nH]c(N[C@@H]2CCC[C@H]2OCc2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C19H24N4O2/c24-18-14-9-10-20-11-16(14)22-19(23-18)21-15-7-4-8-17(15)25-12-13-5-2-1-3-6-13/h1-3,5-6,15,17,20H,4,7-12H2,(H2,21,22,23,24)/t15-,17-/m1/s1
• InChIKey: AOFSFTOMFNPSSR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,2R)-2-(benzyloxy)cyclopentyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(1R,2R)-2-(benzyloxy)cyclopentyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[(1R,2R)-2-(benzyloxy)cyclopentyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.102255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0931569
• LogD (pH = 7.4): 0.6226478
• Log P: 1.2282958
• 摩尔折射率: 96.482 cm^3
• 极化性: 37.12787 Å^3
• 极化表面积: 74.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5