3-(1-benzothiophen-3-yl)-1-methyl-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 572386
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1cn(nc1)C)CC2)C)c1csc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)cc(c(=O)n2C)c1csc2c1cccc2
• InChI: InChI=1S/C22H22N4OS/c1-24-11-15(10-23-24)12-26-8-7-20-16(13-26)9-18(22(27)25(20)2)19-14-28-21-6-4-3-5-17(19)21/h3-6,9-11,14H,7-8,12-13H2,1-2H3
• InChIKey: CKRDARKVDFBRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-3-yl)-1-methyl-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-3-yl)-1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-3-yl)-1-methyl-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77782214
• LogD (pH = 7.4): 2.1794665
• Log P: 2.34202
• 摩尔折射率: 126.0006 cm^3
• 极化性: 43.943897 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.17
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3