3-[5-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 701139
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2cnccc2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C18H19N5OS/c1-3-14-22-11(2)17(25-14)18(24)23-8-6-13-15(21-10-20-13)16(23)12-5-4-7-19-9-12/h4-5,7,9-10,16H,3,6,8H2,1-2H3,(H,20,21)
• InChIKey: YVTVFJTUKHKNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 3-[5-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.331874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6528471
• LogD (pH = 7.4): 1.1426464
• Log P: 1.1548613
• 摩尔折射率: 96.1251 cm^3
• 极化性: 36.233387 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.59
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3