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

• ChemBase编号: 409277
• 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(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1nnc(s1)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)17-14-19-18-12(2)23-14/h4-5,10H,3,6-9H2,1-2H3,(H,17,19,22)
• InChIKey: CJGVGBOXDPLTJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.334234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.016598538
• LogD (pH = 7.4): 0.076292135
• Log P: 0.7855565
• 摩尔折射率: 92.9346 cm^3
• 极化性: 33.326996 Å^3
• 极化表面积: 74.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 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