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

• ChemBase编号: 378480
• 分子式: C12H16N6OS2
• 平均质量: 324.42504
• 单一同位素质量: 324.08270116
• SMILES: c12C(C(=O)NCCSc3sc(nn3)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCSc1nnc(s1)C
• InChI: InChI=1S/C12H16N6OS2/c1-7-17-18-12(21-7)20-5-4-14-11(19)10-9-8(2-3-13-10)15-6-16-9/h6,10,13H,2-5H2,1H3,(H,14,19)(H,15,16)
• InChIKey: VNLYRUSVBOPQNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872119
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8499916
• LogD (pH = 7.4): -0.7105397
• Log P: -0.61055046
• 摩尔折射率: 84.0314 cm^3
• 极化性: 31.556398 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.04
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5