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

• ChemBase编号: 537411
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-15-9-13(27-4)5-6-16(15)23-18(12)20(26)25-8-7-14-17(10-25)21-11-22-19(14)24(2)3/h5-6,9,11,23H,7-8,10H2,1-4H3
• InChIKey: CGIYIPRSTXZPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(5-methoxy-3-methyl-1H-indol-2-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: 13.783567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2497344
• LogD (pH = 7.4): 2.270307
• Log P: 2.270576
• 摩尔折射率: 106.2046 cm^3
• 极化性: 40.062584 Å^3
• 极化表面积: 74.35 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3