N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 654000
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(cc(ncn1)C1CNCCC1)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1ncnc(c1)C1CCCNC1)C
• InChI: InChI=1S/C21H25N5O/c1-26(20-11-18(24-14-25-20)15-5-3-9-22-12-15)13-16-7-8-19(27-2)21-17(16)6-4-10-23-21/h4,6-8,10-11,14-15,22H,3,5,9,12-13H2,1-2H3
• InChIKey: LTRZYSNJKCCNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33777222
• LogD (pH = 7.4): 0.6409951
• Log P: 2.867549
• 摩尔折射率: 107.3306 cm^3
• 极化性: 42.03067 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: 2.42
• LOG S: -2.91
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5