methyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 327054
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN(CCn1nccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2ccc(cc2nc1N1CCOCC1)C)CCn1cccn1
• InChI: InChI=1S/C21H27N5O/c1-17-4-5-18-15-19(16-24(2)8-9-26-7-3-6-22-26)21(23-20(18)14-17)25-10-12-27-13-11-25/h3-7,14-15H,8-13,16H2,1-2H3
• InChIKey: QUVUFXHUQJUTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: methyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-methyl-N-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98231405
• LogD (pH = 7.4): 2.7326062
• Log P: 3.2993004
• 摩尔折射率: 120.3722 cm^3
• 极化性: 42.3983 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.91
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6