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

• ChemBase编号: 775893
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(ncn[nH]1)C(NCc1cnc(nc1)c1cc2c(cc1)cccc2)C
• Canonical SMILES: CC(c1ncn[nH]1)NCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H18N6/c1-13(18-23-12-24-25-18)20-9-14-10-21-19(22-11-14)17-7-6-15-4-2-3-5-16(15)8-17/h2-8,10-13,20H,9H2,1H3,(H,23,24,25)
• InChIKey: XOMIRUMOTBNFFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.23984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9242966
• LogD (pH = 7.4): 2.81683
• Log P: 2.7888236
• 摩尔折射率: 109.1266 cm^3
• 极化性: 38.939674 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.77
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5