1-methyl-2-(2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 586456
• 分子式: C25H24N6S
• 平均质量: 440.56326
• 单一同位素质量: 440.1783158
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2cnc(nc2)SC)nc2c(n1C)cccc2
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C25H24N6S/c1-30-21-10-6-5-9-20(21)29-24(30)23-22-18(17-7-3-4-8-19(17)28-22)11-12-31(23)15-16-13-26-25(32-2)27-14-16/h3-10,13-14,23,28H,11-12,15H2,1-2H3
• InChIKey: WJLCNPWKECCELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-1,3-benzodiazole
• 别名: 1-(1-methyl-1H-benzimidazol-2-yl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.207998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5229278
• LogD (pH = 7.4): 4.5997124
• Log P: 4.60079
• 摩尔折射率: 130.3482 cm^3
• 极化性: 52.081818 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 3.76
• LOG S: -6.33
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3