[(2-ethylpyrimidin-4-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 832555
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1c(cc([nH]1)CCC)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1ccnc(n1)CC)C
• InChI: InChI=1S/C15H23N5/c1-4-6-12-9-14(19-18-12)11-20(3)10-13-7-8-16-15(5-2)17-13/h7-9H,4-6,10-11H2,1-3H3,(H,18,19)
• InChIKey: RVFGSLAHMUJBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3106043
• LogD (pH = 7.4): 2.5526962
• Log P: 2.5568485
• 摩尔折射率: 82.0466 cm^3
• 极化性: 31.038378 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.66
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7