4,6-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinolin-2-amine

• ChemBase编号: 515122
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1n[nH]c(n1)c1cc(CNc2nc3c(c(c2)C)cc(cc3)C)ccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H18N6/c1-12-6-7-17-16(8-12)13(2)9-18(21-17)20-11-14-4-3-5-15(10-14)19-22-24-25-23-19/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23,24,25)
• InChIKey: PEDZVTSAJBJKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinolin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinolin-2-amine
• 别名: 4,6-dimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]quinolin-2-amine

理论计算性质

JChem

• Acid pKa: 4.290694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8730136
• LogD (pH = 7.4): 2.519766
• Log P: 1.9793606
• 摩尔折射率: 112.5438 cm^3
• 极化性: 38.404938 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.85
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4