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

• ChemBase编号: 602534
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(ncnc1CN(C(=O)c1cc3c(c([nH]c3cc1)C)C)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H23N5O/c1-12-13(2)23-17-6-5-14(9-16(12)17)20(26)25-8-7-15-18(10-25)21-11-22-19(15)24(3)4/h5-6,9,11,23H,7-8,10H2,1-4H3
• InChIKey: HVCRZIZUDOZIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethyl-1H-indole-5-carbonyl)-N,N-dimethyl-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-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-N,N-dimethyl-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): 2.6869648
• LogD (pH = 7.4): 2.7075386
• Log P: 2.7078075
• 摩尔折射率: 105.0136 cm^3
• 极化性: 39.304893 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: 1.53
• LOG S: -3.06
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2