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

• ChemBase编号: 670522
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: N1(C(=O)Nc2sc(nn2)C)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)[nH]cn2)Nc1nnc(s1)C
• InChI: InChI=1S/C15H15N7OS/c1-9-20-21-14(24-9)19-15(23)22-6-4-11-12(18-8-17-11)13(22)10-3-2-5-16-7-10/h2-3,5,7-8,13H,4,6H2,1H3,(H,17,18)(H,19,21,23)
• InChIKey: ZXWIYRGALVXGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.272561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56852627
• LogD (pH = 7.4): 0.04798388
• Log P: 0.06940751
• 摩尔折射率: 90.9389 cm^3
• 极化性: 33.169144 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: -0.51
• LOG S: -1.26
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 2