2-[6-hydroxy-4-(2-methylpropyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 357653
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(nc(cs1)C(=O)N)N1CC(CN(CC1)CC(C)C)O
• Canonical SMILES: CC(CN1CCN(CC(C1)O)c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C13H22N4O2S/c1-9(2)5-16-3-4-17(7-10(18)6-16)13-15-11(8-20-13)12(14)19/h8-10,18H,3-7H2,1-2H3,(H2,14,19)
• InChIKey: HRVRSPLPVDYOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(2-methylpropyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[6-hydroxy-4-(2-methylpropyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-(6-hydroxy-4-isobutyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6616131
• LogD (pH = 7.4): 0.10436746
• Log P: 1.1219109
• 摩尔折射率: 79.6315 cm^3
• 极化性: 30.137716 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.29
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4