6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpyrimidin-4-amine

• ChemBase编号: 580286
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(cc([nH]1)COC)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1ncnc(c1)OC)C
• InChI: InChI=1S/C12H17N5O2/c1-17(11-5-12(19-3)14-8-13-11)6-9-4-10(7-18-2)16-15-9/h4-5,8H,6-7H2,1-3H3,(H,15,16)
• InChIKey: JQTPJWUUPSKAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpyrimidin-4-amine
• 别名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.77654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0284292
• LogD (pH = 7.4): 1.0940069
• Log P: 1.0949299
• 摩尔折射率: 73.4635 cm^3
• 极化性: 26.691067 Å^3
• 极化表面积: 76.16 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.13
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6