N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 460574
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: N1(C(=O)Nc2nc(ns2)C)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1snc(n1)C
• InChI: InChI=1S/C15H15N7OS/c1-9-19-14(24-21-9)20-15(23)22-7-5-10-12(18-8-17-10)13(22)11-4-2-3-6-16-11/h2-4,6,8,13H,5,7H2,1H3,(H,17,18)(H,19,20,21,23)
• InChIKey: GGRFGMKJQURGQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1994505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64484984
• LogD (pH = 7.4): 1.2393516
• Log P: 1.2601732
• 摩尔折射率: 90.366 cm^3
• 极化性: 33.17281 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -1.38
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 2