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

• ChemBase编号: 491067
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n1c(NC(=O)N2CCN(c3cc(ncc3)C)CCC2)snc1c1ccccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N6OS/c1-15-14-17(8-9-21-15)25-10-5-11-26(13-12-25)20(27)23-19-22-18(24-28-19)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,23,24,27)
• InChIKey: UETXAEDYCAHCOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2473545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.097254
• LogD (pH = 7.4): 2.3203595
• Log P: 3.3753777
• 摩尔折射率: 123.1458 cm^3
• 极化性: 41.787506 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.58
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3