N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 520357
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cncnc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cncnc1)C)C)C
• InChI: InChI=1S/C13H16N4OS/c1-8(12-9(2)19-10(3)16-12)17(4)13(18)11-5-14-7-15-6-11/h5-8H,1-4H3
• InChIKey: XMZRWXZNJAMEIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1468707
• LogD (pH = 7.4): 1.1501139
• Log P: 1.1501554
• 摩尔折射率: 74.8838 cm^3
• 极化性: 27.83091 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -1.93
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3