N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 497700
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc(nc(c1)C(C)C)C)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1cc(nc(n1)C)C(C)C)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)14-7-15(17-11(3)16-14)20(4)8-12-6-13(9-21-5)19-18-12/h6-7,10H,8-9H2,1-5H3,(H,18,19)
• InChIKey: CHGZOXROKQUNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethylpyrimidin-4-amine
• 别名: 6-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.776544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4891038
• LogD (pH = 7.4): 2.5783622
• Log P: 2.6496277
• 摩尔折射率: 85.1041 cm^3
• 极化性: 31.342794 Å^3
• 极化表面积: 66.93 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: 2.17
• LOG S: -3.16
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6