N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 442216
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H27N5OS/c1-18(2,3)15(11-23-9-6-19-13-23)21-17(24)14-10-20-16(25-14)12-22-7-4-5-8-22/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3,(H,21,24)
• InChIKey: PFUVQOVVGYPBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.560457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2589304
• LogD (pH = 7.4): 1.7273647
• Log P: 1.8481531
• 摩尔折射率: 100.1893 cm^3
• 极化性: 38.433273 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7