2-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 763784
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(c(cn1)C(NC(=O)c1cnc(nc1)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ncc(cn1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-7-5-6-8-17(12)24-14(3)16(11-22-24)13(2)23-18(25)15-9-20-19(26-4)21-10-15/h5-11,13H,1-4H3,(H,23,25)
• InChIKey: YVGFQBKMPZADLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5849218
• LogD (pH = 7.4): 2.585014
• Log P: 2.585016
• 摩尔折射率: 100.6906 cm^3
• 极化性: 37.7799 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5