6-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 369636
• 分子式: C23H21N3S
• 平均质量: 371.49794
• 单一同位素质量: 371.14561869
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1Cc2c(CC1)nccc2)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CN1CCc2c(C1)cccn2
• InChI: InChI=1S/C23H21N3S/c1-16-5-2-6-17-13-19(23(25-22(16)17)21-8-4-12-27-21)15-26-11-9-20-18(14-26)7-3-10-24-20/h2-8,10,12-13H,9,11,14-15H2,1H3
• InChIKey: DRXHNRJTTHLTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9545941
• LogD (pH = 7.4): 4.6089196
• Log P: 4.972455
• 摩尔折射率: 110.4048 cm^3
• 极化性: 45.21944 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.0
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3