4-(3,6-dimethylpyrazin-2-yl)-N-(quinolin-6-yl)piperazine-1-carboxamide

• ChemBase编号: 523672
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H22N6O/c1-14-13-22-15(2)19(23-14)25-8-10-26(11-9-25)20(27)24-17-5-6-18-16(12-17)4-3-7-21-18/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
• InChIKey: NQMVLZVMTYJMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-N-(quinolin-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-N-(quinolin-6-yl)piperazine-1-carboxamide
• 别名: 4-(3,6-dimethylpyrazin-2-yl)-N-quinolin-6-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.39776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6060128
• LogD (pH = 7.4): 1.6420294
• Log P: 1.6425103
• 摩尔折射率: 105.0437 cm^3
• 极化性: 40.22274 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.45
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2