N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

• ChemBase编号: 516886
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(cc([nH]1)CN(c1cc(ncn1)COC)C)C(C)(C)C
• Canonical SMILES: COCc1ncnc(c1)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C15H23N5O/c1-15(2,3)13-6-11(18-19-13)8-20(4)14-7-12(9-21-5)16-10-17-14/h6-7,10H,8-9H2,1-5H3,(H,18,19)
• InChIKey: YRJGSSLBUZNYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.414495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.576455
• LogD (pH = 7.4): 2.5888896
• Log P: 2.5890503
• 摩尔折射率: 84.9807 cm^3
• 极化性: 31.415806 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: 2.0
• LOG S: -2.41
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6