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

• ChemBase编号: 600905
• 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)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H23N5O2/c1-15-13-16(2)25(20(27)22-15)12-9-19(26)23-18(14-24-11-6-10-21-24)17-7-4-3-5-8-17/h3-8,10-11,13,18H,9,12,14H2,1-2H3,(H,23,26)
• InChIKey: UFCSAPAHLUFMJC-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-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.579777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1808369
• LogD (pH = 7.4): 1.1809661
• Log P: 1.180968
• 摩尔折射率: 115.0492 cm^3
• 极化性: 39.16325 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7