[(2-cyclopropylquinolin-4-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 738410
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c(C2CC2)cc(c2c1cccc2)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1cc(nc2c1cccc2)C1CC1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H22N4/c1-23(9-8-14-11-20-21-12-14)13-16-10-19(15-6-7-15)22-18-5-3-2-4-17(16)18/h2-5,10-12,15H,6-9,13H2,1H3,(H,20,21)
• InChIKey: KWYJMEJFMFSZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclopropylquinolin-4-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2-cyclopropylquinolin-4-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-[(2-cyclopropyl-4-quinolinyl)methyl]-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.072445616
• LogD (pH = 7.4): 1.2565714
• Log P: 3.300782
• 摩尔折射率: 93.5677 cm^3
• 极化性: 36.934124 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6