N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 626799
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)c1sccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccs1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H17N5OS/c1-24(13-15-10-23-25(14-15)17-6-3-2-4-7-17)20(26)16-11-21-19(22-12-16)18-8-5-9-27-18/h2-12,14H,13H2,1H3
• InChIKey: LFECGEHXRVGEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(2-thienyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0066516
• LogD (pH = 7.4): 3.0066829
• Log P: 3.006683
• 摩尔折射率: 116.8694 cm^3
• 极化性: 40.673664 Å^3
• 极化表面积: 63.91 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: 1.81
• LOG S: -3.48
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5