N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 457809
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: n1c(NC(=O)N2CCN(c3ccncc3)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C14H18N6OS/c1-11-16-13(22-18-11)17-14(21)20-8-2-7-19(9-10-20)12-3-5-15-6-4-12/h3-6H,2,7-10H2,1H3,(H,16,17,18,21)
• InChIKey: XEXIYYBNSNGBPR-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-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-pyridin-4-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56332284
• LogD (pH = 7.4): 0.7170003
• Log P: 1.3915418
• 摩尔折射率: 87.7676 cm^3
• 极化性: 31.572979 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.24
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2