N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 713515
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H20N6O2/c1-11-9-12(2)23(17(25)19-11)8-6-18-16(24)14-10-13(20-21-14)15-5-4-7-22(15)3/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,24)(H,20,21)
• InChIKey: ZQSNURCDHHJDHO-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.376471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3922091
• LogD (pH = 7.4): 0.38782802
• Log P: 0.39227676
• 摩尔折射率: 96.1973 cm^3
• 极化性: 36.093063 Å^3
• 极化表面积: 95.38 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: -0.85
• LOG S: -2.27
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5