7-(2,3-dimethyl-1H-indole-5-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 643328
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(nc(nc1CN(C(=O)c1cc3c(c([nH]c3cc1)C)C)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H25N5O/c1-12-13(2)22-18-7-6-15(10-17(12)18)21(27)26-9-8-16-19(11-26)23-14(3)24-20(16)25(4)5/h6-7,10,22H,8-9,11H2,1-5H3
• InChIKey: OLDPBXOMSXGNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethyl-1H-indole-5-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2,3-dimethyl-1H-indole-5-carbonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.123549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1305437
• LogD (pH = 7.4): 3.32164
• Log P: 3.3247178
• 摩尔折射率: 109.638 cm^3
• 极化性: 41.071083 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2