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

• ChemBase编号: 518572
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccccc2)C)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)c1ccccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c1-17-21(14-24-22(26-17)19-9-5-3-6-10-19)23(29)27(2)15-18-13-25-28(16-18)20-11-7-4-8-12-20/h3-14,16H,15H2,1-2H3
• InChIKey: MVJBYIFUSKLPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-phenyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-2-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N,4-dimethyl-2-phenyl-N-[(1-phenyl-1H-pyrazol-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): 3.5677097
• LogD (pH = 7.4): 3.5677793
• Log P: 3.5677803
• 摩尔折射率: 124.571 cm^3
• 极化性: 43.788155 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: 2.67
• LOG S: -4.28
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5