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

• ChemBase编号: 671997
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-11-15(2)24(19(26)22-14)10-8-20-18(25)17-6-3-5-16(12-17)13-23-9-4-7-21-23/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,20,25)
• InChIKey: JXCYEMRSYQLEGD-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]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.908006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0636643
• LogD (pH = 7.4): 1.0637863
• Log P: 1.0637878
• 摩尔折射率: 111.8512 cm^3
• 极化性: 37.030907 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.1
• LOG S: -3.16
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6