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

• ChemBase编号: 358231
• 分子式: C22H17N5OS
• 平均质量: 399.46828
• 单一同位素质量: 399.11538119
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C22H17N5OS/c28-21(18-13-26-11-12-29-22(26)25-18)27-10-8-15-14-5-1-2-6-16(14)24-19(15)20(27)17-7-3-4-9-23-17/h1-7,9,11-13,20,24H,8,10H2
• InChIKey: QQKISEISARSZBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0549386
• LogD (pH = 7.4): 3.0603774
• Log P: 3.0604472
• 摩尔折射率: 122.5772 cm^3
• 极化性: 43.086784 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: 2.29
• LOG S: -6.05
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2