3-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 855215
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12[nH]c(=O)cc(c1ccc(c2)NC(=O)NC1CN(c2nccnc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(=O)cc2C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C20H22N6O2/c1-13-9-19(27)25-17-10-14(4-5-16(13)17)23-20(28)24-15-3-2-8-26(12-15)18-11-21-6-7-22-18/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,25,27)(H2,23,24,28)
• InChIKey: YNPDUPFRPYQJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(4-methyl-2-oxo-1H-quinolin-7-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.141037
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5587099
• LogD (pH = 7.4): 1.5588176
• Log P: 1.5588198
• 摩尔折射率: 109.7261 cm^3
• 极化性: 39.601875 Å^3

Provided by Chembridge

• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.55