4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide

• ChemBase编号: 316028
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc(cc(n2)C)C)cc1
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc(cc2)n2nc(cc2C)C)nc(c1)C
• InChI: InChI=1S/C19H21N5O/c1-12-9-13(2)22-18(21-12)11-20-19(25)16-5-7-17(8-6-16)24-15(4)10-14(3)23-24/h5-10H,11H2,1-4H3,(H,20,25)
• InChIKey: VPXURYVUMAJOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.110729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0036006
• LogD (pH = 7.4): 2.0051968
• Log P: 2.005217
• 摩尔折射率: 98.1066 cm^3
• 极化性: 36.931698 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4