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

• ChemBase编号: 845414
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2ncccc2)sc(nc1C)C(C)C
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2)C
• InChI: InChI=1S/C19H21N5OS/c1-11(2)18-23-12(3)17(26-18)19(25)24-9-7-13-15(22-10-21-13)16(24)14-6-4-5-8-20-14/h4-6,8,10-11,16H,7,9H2,1-3H3,(H,21,22)
• InChIKey: SXDZFMNROOPSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6555239
• LogD (pH = 7.4): 2.0730457
• Log P: 2.083698
• 摩尔折射率: 100.3276 cm^3
• 极化性: 38.069702 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: 0.11
• LOG S: -1.98
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3