1-methyl-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-3-(quinolin-6-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 385152
• 分子式: C28H25N5O
• 平均质量: 447.531
• 单一同位素质量: 447.20591045
• SMILES: c12c(n(c(=O)c(c1)c1cc3c(nccc3)cc1)C)CCN(C2)Cc1n(ccc1)c1cnccc1
• Canonical SMILES: O=c1n(C)c2CCN(Cc2cc1c1ccc2c(c1)cccn2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C28H25N5O/c1-31-27-10-14-32(19-24-7-4-13-33(24)23-6-3-11-29-17-23)18-22(27)16-25(28(31)34)20-8-9-26-21(15-20)5-2-12-30-26/h2-9,11-13,15-17H,10,14,18-19H2,1H3
• InChIKey: WDXXLRUZXLKHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-3-(quinolin-6-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3-(quinolin-6-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-(6-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.870939
• LogD (pH = 7.4): 2.5753934
• Log P: 2.859637
• 摩尔折射率: 145.1514 cm^3
• 极化性: 52.979214 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4