1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 457049
• 分子式: C28H29N5OS
• 平均质量: 483.62776
• 单一同位素质量: 483.20928157
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cnc(nc1)SC)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C28H29N5OS/c1-18-6-9-23-22(4-3-5-25(23)31-18)24-12-21-17-32(15-20-13-29-28(35-2)30-14-20)11-10-26(21)33(27(24)34)16-19-7-8-19/h3-6,9,12-14,19H,7-8,10-11,15-17H2,1-2H3
• InChIKey: UUIOUPWAYCSLLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5209582
• LogD (pH = 7.4): 3.4495347
• Log P: 3.49123
• 摩尔折射率: 143.5811 cm^3
• 极化性: 55.528816 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 4.01
• LOG S: -6.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5