N-[(2-methoxyquinolin-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 571766
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(c(cc2c1cccc2)CNC1CN(c2ncccn2)CCC1)OC
• Canonical SMILES: COc1nc2ccccc2cc1CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N5O/c1-26-19-16(12-15-6-2-3-8-18(15)24-19)13-23-17-7-4-11-25(14-17)20-21-9-5-10-22-20/h2-3,5-6,8-10,12,17,23H,4,7,11,13-14H2,1H3
• InChIKey: QWICOQHDVNAIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyquinolin-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(2-methoxyquinolin-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(2-methoxy-3-quinolinyl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4028634
• LogD (pH = 7.4): 2.0511842
• Log P: 3.2566404
• 摩尔折射率: 102.3431 cm^3
• 极化性: 40.268246 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.54
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4