N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 817493
• 分子式: C27H23N5O3S
• 平均质量: 497.56822
• 单一同位素质量: 497.15216062
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H23N5O3S/c1-15-23-25(28-11-16-6-7-21-22(10-16)35-14-34-21)29-13-30-26(23)36-24(15)27(33)32-9-8-18-17-4-2-3-5-19(17)31-20(18)12-32/h2-7,10,13,31H,8-9,11-12,14H2,1H3,(H,28,29,30)
• InChIKey: IJKNYHWSLGDJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.365361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.433729
• LogD (pH = 7.4): 4.435125
• Log P: 4.4351425
• 摩尔折射率: 139.4851 cm^3
• 极化性: 53.283504 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.44
• LOG S: -6.96
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 4