4-[2-(2-ethylpyrimidin-5-yl)-6-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 569671
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cnc(nc2)CC)ccc(c3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCN(C(=O)C1C)C)C
• InChI: InChI=1S/C23H25N5O2/c1-5-21-24-12-16(13-25-21)20-11-18(17-10-14(2)6-7-19(17)26-20)23(30)28-9-8-27(4)22(29)15(28)3/h6-7,10-13,15H,5,8-9H2,1-4H3
• InChIKey: SLXDNSILIOBRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethylpyrimidin-5-yl)-6-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-ethylpyrimidin-5-yl)-6-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[2-(2-ethylpyrimidin-5-yl)-6-methylquinolin-4-yl]carbonyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.664223
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7049327
• LogD (pH = 7.4): 2.7050385
• Log P: 2.7050397
• 摩尔折射率: 114.7972 cm^3
• 极化性: 45.855553 Å^3
• 极化表面积: 79.29 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: 3.16
• LOG S: -4.84
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3