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

• ChemBase编号: 337056
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: C(=O)(Nc1snnc1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Nc1cnns1
• InChI: InChI=1S/C14H18N6OS/c1-11-9-15-4-3-12(11)19-5-2-6-20(8-7-19)14(21)17-13-10-16-18-22-13/h3-4,9-10H,2,5-8H2,1H3,(H,17,21)
• InChIKey: UMZQZGUWBJVJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylpyridin-4-yl)-N-(1,2,3-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(3-methylpyridin-4-yl)-N-(1,2,3-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(3-methylpyridin-4-yl)-N-1,2,3-thiadiazol-5-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.647739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18893531
• LogD (pH = 7.4): 0.24576785
• Log P: 0.73257107
• 摩尔折射率: 87.1473 cm^3
• 极化性: 31.587479 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: 0.6
• LOG S: -2.03
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2