4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine

• ChemBase编号: 556973
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1n[nH]c(n1)CCNc1nc2c(cc3c(c2)CCC3)c(c1)C
• Canonical SMILES: Cc1cc(NCCc2nnn[nH]2)nc2c1cc1CCCc1c2
• InChI: InChI=1S/C16H18N6/c1-10-7-16(17-6-5-15-19-21-22-20-15)18-14-9-12-4-2-3-11(12)8-13(10)14/h7-9H,2-6H2,1H3,(H,17,18)(H,19,20,21,22)
• InChIKey: WDCWOLRRZMJKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• IUPAC传统名: 4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• 别名: 4-methyl-N-[2-(1H-tetrazol-5-yl)ethyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-amine

理论计算性质

JChem

• Acid pKa: 4.990191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.935402
• LogD (pH = 7.4): 1.246852
• Log P: 0.90970117
• 摩尔折射率: 89.3086 cm^3
• 极化性: 32.735577 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: 2.63
• LOG S: -3.6
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4