5-methanesulfonyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylpyrimidin-4-amine

• ChemBase编号: 820192
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1c(n[nH]c1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C17H19N5O3S/c1-11-18-10-15(26(3,23)24)17(21-11)19-8-13-9-20-22-16(13)12-4-6-14(25-2)7-5-12/h4-7,9-10H,8H2,1-3H3,(H,20,22)(H,18,19,21)
• InChIKey: QVUMOFDHXCVFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylpyrimidin-4-amine
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.252959
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4748905
• LogD (pH = 7.4): 1.4752985
• Log P: 1.4753038
• 摩尔折射率: 101.385 cm^3
• 极化性: 39.136677 Å^3
• 极化表面积: 109.86 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: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 6