2-(dimethylamino)-7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 395041
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H21N7O2/c1-10-7-15-19-13(8-11(2)25(15)22-10)17(27)24-6-5-12-14(9-24)20-18(23(3)4)21-16(12)26/h7-8H,5-6,9H2,1-4H3,(H,20,21,26)
• InChIKey: CBDLDRMPDYBQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0063380226
• LogD (pH = 7.4): 0.007864698
• Log P: 0.017626928
• 摩尔折射率: 111.9594 cm^3
• 极化性: 36.77033 Å^3
• 极化表面积: 95.2 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: 1
• Log P: -0.27
• LOG S: -2.96
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 2