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

• ChemBase编号: 314521
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c1(sc(nn1)C)NC(=O)N1CCN(c2ccncc2)CCC1
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C14H18N6OS/c1-11-17-18-13(22-11)16-14(21)20-8-2-7-19(9-10-20)12-3-5-15-6-4-12/h3-6H,2,7-10H2,1H3,(H,16,18,21)
• InChIKey: VMBMQHXYZIIRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.315639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49534747
• LogD (pH = 7.4): -0.35055333
• Log P: 0.3039713
• 摩尔折射率: 87.8934 cm^3
• 极化性: 31.570173 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: 0.69
• LOG S: -2.12
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2