N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 847356
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H18N4OS/c1-4-12-16-7-11(8-17-12)14(19)15-6-5-13-18-9(2)10(3)20-13/h7-8H,4-6H2,1-3H3,(H,15,19)
• InChIKey: UVDLZYGOOISERQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.757074
• LogD (pH = 7.4): 1.7582506
• Log P: 1.7582663
• 摩尔折射率: 79.4439 cm^3
• 极化性: 29.58932 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 1.78
• LOG S: -2.84
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5