1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methyl-1,4-diazepan-6-ol

• ChemBase编号: 512979
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(CN(CC1)C)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCN(CC(C1)O)C)C
• InChI: InChI=1S/C13H22N4O2S/c1-15(2)8-12-14-11(9-20-12)13(19)17-5-4-16(3)6-10(18)7-17/h9-10,18H,4-8H2,1-3H3
• InChIKey: JFMGURMKYQNSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methyl-1,4-diazepan-6-ol
• IUPAC传统名: 1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-methyl-1,4-diazepan-6-ol
• 别名: 1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-methyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.889592
• LogD (pH = 7.4): -0.67714137
• Log P: -0.4527708
• 摩尔折射率: 79.6485 cm^3
• 极化性: 30.516325 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.51
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3