6-methoxy-3-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 853098
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(8-16-11-20-6-7-21-16)23(2)12-15-9-14-10-17(25-3)4-5-18(14)22-19(15)24/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,24)
• InChIKey: DLHBMRAOVCBBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[methyl(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.0726795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7335217
• LogD (pH = 7.4): -0.026234135
• Log P: 1.2871848
• 摩尔折射率: 98.4958 cm^3
• 极化性: 37.125153 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.89
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6