{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amine

• ChemBase编号: 550378
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: n1n[nH]c(n1)c1cc(CNCc2cnc(nc2)c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C20H19N7/c1-14-4-2-6-17(8-14)19-22-12-16(13-23-19)11-21-10-15-5-3-7-18(9-15)20-24-26-27-25-20/h2-9,12-13,21H,10-11H2,1H3,(H,24,25,26,27)
• InChIKey: KJJYWKADBJZSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amine
• 别名: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.260604
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6660348
• LogD (pH = 7.4): 1.7213136
• Log P: 1.6830453
• 摩尔折射率: 128.3974 cm^3
• 极化性: 40.729954 Å^3
• 极化表面积: 92.27 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: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.22
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6