2-[6-hydroxy-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 714171
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(nc(cs1)C(=O)N)N1CC(CN(C(=O)c2c([nH]cc2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1scc(n1)C(=O)N)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C15H19N5O3S/c1-9-11(2-3-17-9)14(23)19-4-5-20(7-10(21)6-19)15-18-12(8-24-15)13(16)22/h2-3,8,10,17,21H,4-7H2,1H3,(H2,16,22)
• InChIKey: OJHUVFBPLYBXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[6-hydroxy-4-(2-methyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-{6-hydroxy-4-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-1,4-diazepan-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.98217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2381207
• LogD (pH = 7.4): 0.23812193
• Log P: 0.23812193
• 摩尔折射率: 90.7375 cm^3
• 极化性: 33.24129 Å^3
• 极化表面积: 115.55 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: 3
• Log P: -2.89
• LOG S: -0.58
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 3