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

• ChemBase编号: 484895
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H18N6O2/c1-10-8-15(23)19-14(18-10)5-6-17-16(24)12-9-11(20-21-12)13-4-3-7-22(13)2/h3-4,7-9H,5-6H2,1-2H3,(H,17,24)(H,20,21)(H,18,19,23)
• InChIKey: CXAVPBVOMZKISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.006265
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.15956534
• LogD (pH = 7.4): 0.14984491
• Log P: 0.1597148
• 摩尔折射率: 91.2043 cm^3
• 极化性: 34.25498 Å^3
• 极化表面积: 104.17 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: 3
• Log P: -0.61
• LOG S: -2.37
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 5