5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N,N-dimethyl-1,2,4-thiadiazol-3-amine

• ChemBase编号: 658601
• 分子式: C10H14N6S
• 平均质量: 250.32336
• 单一同位素质量: 250.10006548
• SMILES: n1c(N2Cc3c([nH]cn3)CC2)snc1N(C)C
• Canonical SMILES: CN(c1nsc(n1)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C10H14N6S/c1-15(2)9-13-10(17-14-9)16-4-3-7-8(5-16)12-6-11-7/h6H,3-5H2,1-2H3,(H,11,12)
• InChIKey: VBWDEGGXMJCMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.034886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5160384
• LogD (pH = 7.4): 1.27177
• Log P: 1.3308315
• 摩尔折射率: 69.6989 cm^3
• 极化性: 24.375202 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.65
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2