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

• ChemBase编号: 709341
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H23N5O/c1-4-13-14-7-5-6-8-16(14)23-18(13)20(26)25-10-9-15-17(11-25)21-12-22-19(15)24(2)3/h5-8,12,23H,4,9-11H2,1-3H3
• InChIKey: NRUUGRBJXPKOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(3-ethyl-1H-indole-2-carbonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(3-ethyl-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: 13.393838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8519742
• LogD (pH = 7.4): 2.8725467
• Log P: 2.8728158
• 摩尔折射率: 104.3424 cm^3
• 极化性: 39.392666 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.8
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3