1-[2-(piperidin-1-yl)ethyl]-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 372652
• 分子式: C27H29N7O2
• 平均质量: 483.56486
• 单一同位素质量: 483.2382732
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1Cc2c(n(c(=O)c(c2)c2ccncc2)CCN2CCCCC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C27H29N7O2/c35-26-22(20-5-9-28-10-6-20)17-21-19-32(27(36)23-18-25-29-8-4-13-34(25)30-23)14-7-24(21)33(26)16-15-31-11-2-1-3-12-31/h4-6,8-10,13,17-18H,1-3,7,11-12,14-16,19H2
• InChIKey: ZSXOTKVICJACRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)ethyl]-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[2-(piperidin-1-yl)ethyl]-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-[2-(1-piperidinyl)ethyl]-6-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5597733
• LogD (pH = 7.4): 0.22858416
• Log P: 1.111646
• 摩尔折射率: 149.434 cm^3
• 极化性: 51.68829 Å^3
• 极化表面积: 86.94 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: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.74
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 5