1,3-dimethyl-4-[2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]piperazin-2-one

• ChemBase编号: 442422
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2cnc(nc2)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: Cc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C21H21N5O2/c1-13-20(27)25(3)8-9-26(13)21(28)17-10-19(15-11-22-14(2)23-12-15)24-18-7-5-4-6-16(17)18/h4-7,10-13H,8-9H2,1-3H3
• InChIKey: UNBODUYTYPJOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-[2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]piperazin-2-one
• 别名: 1,3-dimethyl-4-{[2-(2-methylpyrimidin-5-yl)quinolin-4-yl]carbonyl}piperazin-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): 1.5561384
• LogD (pH = 7.4): 1.5562614
• Log P: 1.5562631
• 摩尔折射率: 105.1291 cm^3
• 极化性: 42.247593 Å^3
• 极化表面积: 79.29 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: 0
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2