7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 862686
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C17H19N5O3/c23-11-6-13(19-8-11)17(25)22-5-3-12-14(9-22)20-15(21-16(12)24)10-2-1-4-18-7-10/h1-2,4,7,11,13,19,23H,3,5-6,8-9H2,(H,20,21,24)/t11-,13+/m1/s1
• InChIKey: MWAPJUYDCFULML-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4R)-4-hydroxy-L-prolyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.7342
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.9635487
• LogD (pH = 7.4): -3.5757802
• Log P: -2.4851258
• 摩尔折射率: 90.5881 cm^3
• 极化性: 34.431526 Å^3
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.03
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 2