N-[(6-ethoxyquinolin-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 511585
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1nc2c(cc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H24N4O/c1-3-25-19-8-9-20-16(10-19)4-5-17(22-20)14-24(18-6-7-18)13-15-11-21-23(2)12-15/h4-5,8-12,18H,3,6-7,13-14H2,1-2H3
• InChIKey: AOFOCSXYWAYQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-ethoxyquinolin-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(6-ethoxyquinolin-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(6-ethoxyquinolin-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5626713
• LogD (pH = 7.4): 2.8528614
• Log P: 2.9708035
• 摩尔折射率: 109.9388 cm^3
• 极化性: 39.493298 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.91
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7