methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 357315
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(ncc(cn1)CN(Cc1[nH]ncc1)C)c1cc2c(cc1)cccc2
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H19N5/c1-25(14-19-8-9-23-24-19)13-15-11-21-20(22-12-15)18-7-6-16-4-2-3-5-17(16)10-18/h2-12H,13-14H2,1H3,(H,23,24)
• InChIKey: JUMTVPQLDLSTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})(2H-pyrazol-3-ylmethyl)amine
• 别名: N-methyl-1-[2-(2-naphthyl)pyrimidin-5-yl]-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1921444
• LogD (pH = 7.4): 3.1871731
• Log P: 3.2395215
• 摩尔折射率: 111.3038 cm^3
• 极化性: 39.86225 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5