3-(4-hydroxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 629969
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H18N6O2/c1-18-17-19-8-11(9-20-17)10-23(2)16(25)15-7-14(21-22-15)12-3-5-13(24)6-4-12/h3-9,24H,10H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: BKWUSKKWWNEABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.134798
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1756805
• LogD (pH = 7.4): 1.1696084
• Log P: 1.1774607
• 摩尔折射率: 96.6565 cm^3
• 极化性: 35.993786 Å^3
• 极化表面积: 107.03 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: 5
• 质子供体: 3
• Log P: -0.76
• LOG S: -1.75
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5