1-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpiperidin-4-amine

• ChemBase编号: 418146
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2CCC(CC2)N(C)C)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)C
• InChI: InChI=1S/C23H27N5O/c1-15-5-6-19-20(23(29)28-9-7-18(8-10-28)27(3)4)11-21(26-22(19)16(15)2)17-12-24-14-25-13-17/h5-6,11-14,18H,7-10H2,1-4H3
• InChIKey: LEFYQXYYIQTQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpiperidin-4-amine
• IUPAC传统名: 1-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpiperidin-4-amine
• 别名: 1-[(7,8-dimethyl-2-pyrimidin-5-ylquinolin-4-yl)carbonyl]-N,N-dimethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82693005
• LogD (pH = 7.4): 0.33420512
• Log P: 2.592107
• 摩尔折射率: 115.8131 cm^3
• 极化性: 46.21887 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.29
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3