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

• ChemBase编号: 745077
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)[C@@H]1NC(=O)CC1)CC2)N(C)C
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C19H22N6O2/c1-24(2)18-12-8-10-25(19(27)14-6-7-16(26)21-14)11-15(12)22-17(23-18)13-5-3-4-9-20-13/h3-5,9,14H,6-8,10-11H2,1-2H3,(H,21,26)/t14-/m1/s1
• InChIKey: HEIGIDSYKATHSV-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.078825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1384603
• LogD (pH = 7.4): 1.139758
• Log P: 1.1398587
• 摩尔折射率: 111.392 cm^3
• 极化性: 38.447857 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.06
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3