[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 574642
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN(Cc1c(n(nc1)C)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cc2ccc(cc2nc1N1CCOCC1)C
• InChI: InChI=1S/C22H29N5O/c1-16-5-6-18-12-19(14-25(3)15-20-13-23-26(4)17(20)2)22(24-21(18)11-16)27-7-9-28-10-8-27/h5-6,11-13H,7-10,14-15H2,1-4H3
• InChIKey: ZXVIFHCKACJSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5496889
• LogD (pH = 7.4): 3.1394851
• Log P: 3.4216142
• 摩尔折射率: 126.0455 cm^3
• 极化性: 44.15871 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.94
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5