1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 462371
• 分子式: C29H26N6O2
• 平均质量: 490.55574
• 单一同位素质量: 490.2117241
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nn3c(c1)nccc3)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C29H26N6O2/c1-18-6-9-22-21(4-2-5-24(22)31-18)23-14-20-17-33(13-10-26(20)34(28(23)36)16-19-7-8-19)29(37)25-15-27-30-11-3-12-35(27)32-25/h2-6,9,11-12,14-15,19H,7-8,10,13,16-17H2,1H3
• InChIKey: ANSYEJGLEOBMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2-methyl-5-quinolinyl)-6-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 极化性: 53.9065 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5072799
• LogD (pH = 7.4): 2.5296173
• Log P: 2.5299098
• 摩尔折射率: 151.8846 cm^3

Provided by Chembridge

• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -6.61