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

• ChemBase编号: 835367
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12c(nc(nc1CN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)C)N(C)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C15H23N5O2/c1-9-17-13-8-20(15(22)12-6-10(21)7-16-12)5-4-11(13)14(18-9)19(2)3/h10,12,16,21H,4-8H2,1-3H3/t10-,12+/m1/s1
• InChIKey: IWPDHQWOPUDGII-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[4-(dimethylamino)-2-methyl-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6320255
• LogD (pH = 7.4): -1.9955536
• Log P: -0.2550277
• 摩尔折射率: 84.4286 cm^3
• 极化性: 31.77896 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.68
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 2