{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 335587
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(c(nnc1)CNCc1cnc(nc1)c1cc2c(cc1)cccc2)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H22N6/c1-2-9-27-15-25-26-20(27)14-22-11-16-12-23-21(24-13-16)19-8-7-17-5-3-4-6-18(17)10-19/h3-8,10,12-13,15,22H,2,9,11,14H2,1H3
• InChIKey: DXXFUODFJATTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[2-(2-naphthyl)pyrimidin-5-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6086024
• LogD (pH = 7.4): 2.5774636
• Log P: 2.6262944
• 摩尔折射率: 119.1115 cm^3
• 极化性: 42.55828 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.81
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7