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

• ChemBase编号: 315049
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: N1(C(=O)Nc2sc(nn2)CC)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2
• InChI: InChI=1S/C16H17N7OS/c1-2-12-21-22-15(25-12)20-16(24)23-8-5-11-13(19-9-18-11)14(23)10-3-6-17-7-4-10/h3-4,6-7,9,14H,2,5,8H2,1H3,(H,18,19)(H,20,22,24)
• InChIKey: VQXYNMJUHDUREC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.267872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.088579
• LogD (pH = 7.4): 0.74780333
• Log P: 0.76994336
• 摩尔折射率: 95.5658 cm^3
• 极化性: 34.99781 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -1.82
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3