6-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 318121
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c1(nn(c(c1)C)C)C(=O)N1Cc2c(n(c(=O)c(c2)c2ccncc2)CCN2CCCCC2)CC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C26H32N6O2/c1-19-16-23(28-29(19)2)26(34)31-13-8-24-21(18-31)17-22(20-6-9-27-10-7-20)25(33)32(24)15-14-30-11-4-3-5-12-30/h6-7,9-10,16-17H,3-5,8,11-15,18H2,1-2H3
• InChIKey: GZFJYRBTQVPESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(1,5-dimethylpyrazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6120822
• LogD (pH = 7.4): 0.17627868
• Log P: 1.0593407
• 摩尔折射率: 145.7715 cm^3
• 极化性: 49.95836 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -4.12
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5