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

• ChemBase编号: 678508
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n1c(NC(=O)N2CCN(c3c(cncc3)C)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C15H20N6OS/c1-11-10-16-5-4-13(11)20-6-3-7-21(9-8-20)15(22)18-14-17-12(2)19-23-14/h4-5,10H,3,6-9H2,1-2H3,(H,17,18,19,22)
• InChIKey: KKMZXOWQAZBYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.267655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0615458
• LogD (pH = 7.4): 1.1252687
• Log P: 1.8309534
• 摩尔折射率: 92.8088 cm^3
• 极化性: 33.32981 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: 1.34
• LOG S: -2.77
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2