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

• ChemBase编号: 660776
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C21H25N5O/c1-13-7-6-8-15-14(2)19(25(5)18(13)15)21(27)26-10-9-16-17(11-26)22-12-23-20(16)24(3)4/h6-8,12H,9-11H2,1-5H3
• InChIKey: JYGUEJSZVDBQFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.144503
• LogD (pH = 7.4): 3.165076
• Log P: 3.1653447
• 摩尔折射率: 109.6793 cm^3
• 极化性: 41.076794 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.56
• LOG S: -3.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2