4-[2-(2-ethylpyrimidin-5-yl)-8-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 724021
• 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)c(ccc3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: CCc1ncc(cn1)c1cc(C(=O)N2CCN(C(=O)C2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H25N5O2/c1-5-20-24-12-16(13-25-20)19-11-18(17-8-6-7-14(2)21(17)26-19)23(30)28-10-9-27(4)22(29)15(28)3/h6-8,11-13,15H,5,9-10H2,1-4H3
• InChIKey: AZPJJMIAZYVPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethylpyrimidin-5-yl)-8-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-ethylpyrimidin-5-yl)-8-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[2-(2-ethylpyrimidin-5-yl)-8-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): 2.7049448
• LogD (pH = 7.4): 2.7050385
• Log P: 2.7050397
• 摩尔折射率: 114.7972 cm^3
• 极化性: 45.85685 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