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

• ChemBase编号: 556329
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C1CNC(=O)CC1)CC2)N(C)C
• Canonical SMILES: O=C1CCC(CN1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-25(2)19-14-8-10-26(20(28)13-6-7-17(27)22-11-13)12-16(14)23-18(24-19)15-5-3-4-9-21-15/h3-5,9,13H,6-8,10-12H2,1-2H3,(H,22,27)
• InChIKey: IICWLRVJAHVWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.851904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2684374
• LogD (pH = 7.4): 1.2698172
• Log P: 1.269835
• 摩尔折射率: 116.249 cm^3
• 极化性: 40.285313 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: -0.7
• LOG S: -2.69
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3