2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)propan-1-one

• ChemBase编号: 641712
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1Cc2c(CC1)nccc2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C17H22N4O/c1-12(2)16-19-8-10-21(16)13(3)17(22)20-9-6-15-14(11-20)5-4-7-18-15/h4-5,7-8,10,12-13H,6,9,11H2,1-3H3
• InChIKey: BSMFCMRYCLOUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)propan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 6-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-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): 0.7351921
• LogD (pH = 7.4): 1.5758028
• Log P: 1.7087084
• 摩尔折射率: 84.9332 cm^3
• 极化性: 32.805374 Å^3
• 极化表面积: 51.02 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: 1.2
• LOG S: -1.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3