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

• ChemBase编号: 518813
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2[nH]c(=O)cc(n2)C)cc1
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc(cc2)n2nc(cc2C)C)[nH]c(=O)c1
• InChI: InChI=1S/C19H21N5O2/c1-12-11-18(25)22-17(21-12)8-9-20-19(26)15-4-6-16(7-5-15)24-14(3)10-13(2)23-24/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H,21,22,25)
• InChIKey: VEMKZJCSMNRCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-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): 1.0942385
• LogD (pH = 7.4): 1.0901965
• Log P: 1.0956427
• 摩尔折射率: 101.4451 cm^3
• 极化性: 37.621098 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 1.59
• LOG S: -3.12
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5