(3R,5S)-5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 401402
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)N(C)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H24N6O2/c1-24(2)18-14-5-8-25(19(27)15-9-13(26)10-21-15)11-16(14)22-17(23-18)12-3-6-20-7-4-12/h3-4,6-7,13,15,21,26H,5,8-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: VFNSANPJYXAALX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8559334
• LogD (pH = 7.4): -1.3832599
• Log P: 0.35454476
• 摩尔折射率: 113.0584 cm^3
• 极化性: 39.368145 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.39
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 3