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

• ChemBase编号: 384265
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N5O2/c1-12-11-13(2)23(18(25)21-12)10-9-19-17(24)15-5-3-14(4-6-15)16-7-8-20-22-16/h3-8,11H,9-10H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: DYDFWQONCRCCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.372556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.248565
• LogD (pH = 7.4): 1.2487124
• Log P: 1.2487143
• 摩尔折射率: 96.7868 cm^3
• 极化性: 36.61191 Å^3
• 极化表面积: 90.45 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: 0.43
• LOG S: -2.03
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5