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

• ChemBase编号: 680596
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c1(sc(nn1)C)NC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C15H20N6OS/c1-11-10-13(4-5-16-11)20-6-3-7-21(9-8-20)15(22)17-14-19-18-12(2)23-14/h4-5,10H,3,6-9H2,1-2H3,(H,17,19,22)
• InChIKey: LNGDTAOADPRXNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.329001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8289235
• LogD (pH = 7.4): -0.63448054
• Log P: 0.40890887
• 摩尔折射率: 92.4849 cm^3
• 极化性: 33.32705 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: 1.19
• LOG S: -2.64
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2