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

• ChemBase编号: 452475
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C19H20N4OS/c1-13-17(25-12-21-13)9-10-23(3)19(24)16-11-20-14(2)22-18(16)15-7-5-4-6-8-15/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: VHEMRVSNLVUVLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7758784
• LogD (pH = 7.4): 2.7764072
• Log P: 2.776414
• 摩尔折射率: 100.0447 cm^3
• 极化性: 38.739613 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: 1.19
• LOG S: -2.79
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5