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

• ChemBase编号: 463972
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2[nH]c(=O)cc(n2)C)cc1
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc(cc2)Cn2nc(cc2C)C)[nH]c(=O)c1
• InChI: InChI=1S/C20H23N5O2/c1-13-11-19(26)23-18(22-13)8-9-21-20(27)17-6-4-16(5-7-17)12-25-15(3)10-14(2)24-25/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,27)(H,22,23,26)
• InChIKey: WLYUUYYNZNPECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1593035
• LogD (pH = 7.4): 1.1566929
• Log P: 1.1621574
• 摩尔折射率: 116.5994 cm^3
• 极化性: 38.712227 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.93
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6