1-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 369925
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)C
• InChI: InChI=1S/C22H25N5O/c1-14-5-6-18-19(22(28)27-8-7-17(12-27)26(3)4)9-20(25-21(18)15(14)2)16-10-23-13-24-11-16/h5-6,9-11,13,17H,7-8,12H2,1-4H3
• InChIKey: VDLPVSKALGACQQ-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-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-[(7,8-dimethyl-2-pyrimidin-5-ylquinolin-4-yl)carbonyl]-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56413484
• LogD (pH = 7.4): 1.106273
• Log P: 2.5321474
• 摩尔折射率: 110.9477 cm^3
• 极化性: 44.372513 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: 2.09
• LOG S: -3.72
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3