7-{3H-benzo[e]indole-2-carbonyl}-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 570863
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(cc2c([nH]1)ccc1c2cccc1)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1)c1ccccc1cc2)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C22H21N5O/c1-26(2)21-16-9-10-27(12-20(16)23-13-24-21)22(28)19-11-17-15-6-4-3-5-14(15)7-8-18(17)25-19/h3-8,11,13,25H,9-10,12H2,1-2H3
• InChIKey: KXWJBEWGHBOCOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.14016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.883461
• LogD (pH = 7.4): 2.904027
• Log P: 2.9043026
• 摩尔折射率: 111.1504 cm^3
• 极化性: 43.331833 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: 1.47
• LOG S: -4.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2