N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 539309
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Cc1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C19H21N5O3/c1-13-20-10-15(19(26)22-13)7-18(25)23(2)11-14-9-21-24(12-14)16-5-4-6-17(8-16)27-3/h4-6,8-10,12H,7,11H2,1-3H3,(H,20,22,26)
• InChIKey: PUTRVMPHQIQHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30369848
• LogD (pH = 7.4): 0.29824385
• Log P: 0.30382332
• 摩尔折射率: 101.0263 cm^3
• 极化性: 38.6796 Å^3
• 极化表面积: 88.82 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6