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

• ChemBase编号: 611973
• 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)c1ncccc1)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)c1ccccn1
• InChI: InChI=1S/C17H19N5O3/c23-10-7-13(19-8-10)17(25)22-6-4-11-14(9-22)20-15(21-16(11)24)12-3-1-2-5-18-12/h1-3,5,10,13,19,23H,4,6-9H2,(H,20,21,24)/t10-,13+/m1/s1
• InChIKey: LQJAKCVBQYSBKE-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.559094
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.5644627
• LogD (pH = 7.4): -3.1614294
• Log P: -2.1885896
• 摩尔折射率: 90.2161 cm^3
• 极化性: 34.43512 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: -1.15
• LOG S: -2.02
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 2