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

• ChemBase编号: 864135
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cnc(nc2)N)c(ccc3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N
• InChI: InChI=1S/C21H22N6O2/c1-12-5-4-6-15-16(20(29)27-8-7-26(3)19(28)13(27)2)9-17(25-18(12)15)14-10-23-21(22)24-11-14/h4-6,9-11,13H,7-8H2,1-3H3,(H2,22,23,24)
• InChIKey: SGFGTQQIAPRFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-aminopyrimidin-5-yl)-8-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-aminopyrimidin-5-yl)-8-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[2-(2-aminopyrimidin-5-yl)-8-methylquinolin-4-yl]carbonyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.30806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4166161
• LogD (pH = 7.4): 1.4173623
• Log P: 1.4173717
• 摩尔折射率: 110.1923 cm^3
• 极化性: 43.375885 Å^3
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.88
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 2