6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 333425
• 分子式: C28H32FN5O2
• 平均质量: 489.5843832
• 单一同位素质量: 489.25400351
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nc(nc(c1)C)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C28H32FN5O2/c1-19-15-25(31-20(2)30-19)28(36)33-12-9-26-22(18-33)17-24(21-7-6-8-23(29)16-21)27(35)34(26)14-13-32-10-4-3-5-11-32/h6-8,15-17H,3-5,9-14,18H2,1-2H3
• InChIKey: ASVMASVKTDTLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.075901814
• LogD (pH = 7.4): 1.8672738
• Log P: 2.753514
• 摩尔折射率: 139.9719 cm^3
• 极化性: 51.92279 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.09
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5