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

• ChemBase编号: 760019
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1c(scc1CN(C(=O)c1cnc(nc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H18N4OS/c1-3-16-19-9-14(10-20-16)18(23)22(2)11-15-12-24-17(21-15)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: LNFWTGODQBJUFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.972888
• LogD (pH = 7.4): 2.9730072
• Log P: 2.9730089
• 摩尔折射率: 105.2458 cm^3
• 极化性: 36.305588 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5