5-[3,6-dimethyl-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-ethylpyrimidin-2-amine

• ChemBase编号: 533428
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2CCCC2)c(c(nc2c1cc(cc2)C)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H25N5O/c1-4-23-22-24-12-16(13-25-22)20-15(3)19(21(28)27-9-5-6-10-27)17-11-14(2)7-8-18(17)26-20/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: NTPHFQOUARUKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,6-dimethyl-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[3,6-dimethyl-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-ethylpyrimidin-2-amine
• 别名: 5-[3,6-dimethyl-4-(pyrrolidin-1-ylcarbonyl)quinolin-2-yl]-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.770245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.478815
• LogD (pH = 7.4): 3.4794624
• Log P: 3.4794705
• 摩尔折射率: 112.7914 cm^3
• 极化性: 43.965134 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.77
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4