2-(2-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase编号: 455460
• 分子式: C23H19N5OS
• 平均质量: 413.49486
• 单一同位素质量: 413.13103125
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)n2c(nc1C)scc2
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCc3c(C1c1ccccn1)[nH]c1c3cccc1)ccs2
• InChI: InChI=1S/C23H19N5OS/c1-14-20(28-12-13-30-23(28)25-14)22(29)27-11-9-16-15-6-2-3-7-17(15)26-19(16)21(27)18-8-4-5-10-24-18/h2-8,10,12-13,21,26H,9,11H2,1H3
• InChIKey: PGILGFCMMKLJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{6-methylimidazo[2,1-b][1,3]thiazole-5-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-5-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-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): 2.7196827
• LogD (pH = 7.4): 2.7258885
• Log P: 2.7259681
• 摩尔折射率: 127.4182 cm^3
• 极化性: 44.851513 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: 2.79
• LOG S: -6.62
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2