6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(3-fluorophenyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 586198
• 分子式: C26H29FN6OS
• 平均质量: 492.6114632
• 单一同位素质量: 492.2107588
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1sc(nc1)N(C)C)c1cc(F)ccc1)CCn1nc(cc1)C
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCn1ccc(n1)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C26H29FN6OS/c1-18-7-10-32(29-18)11-12-33-24-8-9-31(17-22-15-28-26(35-22)30(2)3)16-20(24)14-23(25(33)34)19-5-4-6-21(27)13-19/h4-7,10,13-15H,8-9,11-12,16-17H2,1-3H3
• InChIKey: PBMMQDFSIZNYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(3-fluorophenyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(3-fluorophenyl)-1-[2-(3-methylpyrazol-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(3-fluorophenyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)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): 1.5951389
• LogD (pH = 7.4): 2.973805
• Log P: 3.1253142
• 摩尔折射率: 150.4518 cm^3
• 极化性: 51.46562 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.91
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6