6-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase编号: 380158
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C18H21N7O2/c1-9-7-12(21-15-14(9)17(26)23-22-15)18(27)25-6-5-11-13(8-25)19-10(2)20-16(11)24(3)4/h7H,5-6,8H2,1-4H3,(H2,21,22,23,26)
• InChIKey: WWVZQCVRFMNSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-methyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC传统名: 6-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-methyl-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• 别名: 6-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-4-methyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 8.594778
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1003819
• LogD (pH = 7.4): 2.2669384
• Log P: 2.2947302
• 摩尔折射率: 103.8874 cm^3
• 极化性: 36.53435 Å^3
• 极化表面积: 103.35 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: -0.09
• LOG S: -3.11
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 2