3-methyl-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 669301
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: N1(C(=O)Cc2nc(sc2)C)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H16N4OS/c1-10-15(6-17)14-3-4-20(8-12(14)7-18-10)16(21)5-13-9-22-11(2)19-13/h7,9H,3-5,8H2,1-2H3
• InChIKey: FOJJFEPWIJSDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 3-methyl-7-[(2-methyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.951792
• LogD (pH = 7.4): 0.95324844
• Log P: 0.95326704
• 摩尔折射率: 84.3367 cm^3
• 极化性: 31.863705 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.44
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2