N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 641846
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)N(C(CN(C)C)c2ccccc2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(CC(N(C(=O)c1cnc(s1)CN1CCCC1)C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4OS/c1-22(2)14-17(16-9-5-4-6-10-16)23(3)20(25)18-13-21-19(26-18)15-24-11-7-8-12-24/h4-6,9-10,13,17H,7-8,11-12,14-15H2,1-3H3
• InChIKey: ZZQSIEMHUXCAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3387947
• LogD (pH = 7.4): 1.4326544
• Log P: 2.2857158
• 摩尔折射率: 107.6349 cm^3
• 极化性: 41.283974 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7