2-amino-4-ethyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 725985
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(C1CCN(CC1)C)CCc1ccccc1)N
• InChI: InChI=1S/C20H28N4OS/c1-3-17-18(26-20(21)22-17)19(25)24(16-10-12-23(2)13-11-16)14-9-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H2,21,22)
• InChIKey: OCEUQZIMAGORKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.806771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0063698087
• LogD (pH = 7.4): 1.7600573
• Log P: 2.789641
• 摩尔折射率: 108.1331 cm^3
• 极化性: 40.80838 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.94
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 6