2-(2-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase编号: 355926
• 分子式: C23H19N5OS
• 平均质量: 413.49486
• 单一同位素质量: 413.13103125
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H19N5OS/c1-14-12-28-19(13-30-23(28)25-14)22(29)27-11-9-16-15-6-2-3-7-17(15)26-20(16)21(27)18-8-4-5-10-24-18/h2-8,10,12-13,21,26H,9,11H2,1H3
• InChIKey: KZKQOVVVMJMXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC传统名: 2-(2-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 2-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.708494
• LogD (pH = 7.4): 2.7257454
• Log P: 2.7259681
• 摩尔折射率: 127.4182 cm^3
• 极化性: 44.853832 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.81
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2