3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 413426
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H23N5O2/c1-15-13-16(2)24(20(27)22-15)12-9-19(26)23(3)14-17-7-4-5-8-18(17)25-11-6-10-21-25/h4-8,10-11,13H,9,12,14H2,1-3H3
• InChIKey: RFWONUADEFAJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2010574
• LogD (pH = 7.4): 1.2011139
• Log P: 1.2011147
• 摩尔折射率: 105.645 cm^3
• 极化性: 39.83276 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6