N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-ethyl-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 640716
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)c2cnc(nc2)CC)C)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H23N5O/c1-5-19-21-11-17(12-22-19)20(26)24(4)13-16-7-6-8-18(10-16)25-15(3)9-14(2)23-25/h6-12H,5,13H2,1-4H3
• InChIKey: MXAJSWRZVRSMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-ethyl-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-ethyl-N-methylpyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-ethyl-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5286093
• LogD (pH = 7.4): 2.529919
• Log P: 2.5299356
• 摩尔折射率: 103.5609 cm^3
• 极化性: 38.855465 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: 1.83
• LOG S: -3.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5