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

• ChemBase编号: 495988
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C1CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-13-17(10-21-18(22-13)14-8-9-14)20(25)24(2)11-16-12-26-19(23-16)15-6-4-3-5-7-15/h3-7,10,12,14H,8-9,11H2,1-2H3
• InChIKey: JENWNGQYJAPXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N,4-dimethyl-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): 3.2397604
• LogD (pH = 7.4): 3.2399614
• Log P: 3.239964
• 摩尔折射率: 112.6096 cm^3
• 极化性: 39.182056 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: 2.33
• LOG S: -3.85
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5