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

• ChemBase编号: 570142
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(scc1CN(C(=O)c1c(ncnc1)CCC)C)c1ccccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4OS/c1-3-7-17-16(10-20-13-21-17)19(24)23(2)11-15-12-25-18(22-15)14-8-5-4-6-9-14/h4-6,8-10,12-13H,3,7,11H2,1-2H3
• InChIKey: LJWQSPSUEBQZDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.113587
• LogD (pH = 7.4): 3.113709
• Log P: 3.1137106
• 摩尔折射率: 109.8139 cm^3
• 极化性: 38.145267 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6