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

• ChemBase编号: 596759
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-12-20-17-11-24(9-8-14(17)18(21-12)23(2)3)19(25)16-10-13-6-4-5-7-15(13)22-16/h4-7,10,22H,8-9,11H2,1-3H3
• InChIKey: IPRAHMZBOANZSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.319885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3498216
• LogD (pH = 7.4): 2.540931
• Log P: 2.5440135
• 摩尔折射率: 99.3246 cm^3
• 极化性: 37.550213 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: 0.52
• LOG S: -2.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2