2-(ethylamino)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 539927
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(scc1CN(C(=O)c1cnc(nc1)NCC)C)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H19N5OS/c1-3-19-18-20-9-14(10-21-18)17(24)23(2)11-15-12-25-16(22-15)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,19,20,21)
• InChIKey: XYBVOHRCOACBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.319883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3454132
• LogD (pH = 7.4): 2.3456056
• Log P: 2.345608
• 摩尔折射率: 110.8829 cm^3
• 极化性: 37.525696 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6