6-(5-methyl-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: 536516
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1n[nH]c(c1)C)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C25H30N6O2/c1-18-15-22(28-27-18)25(33)30-12-7-23-20(17-30)16-21(19-5-8-26-9-6-19)24(32)31(23)14-13-29-10-3-2-4-11-29/h5-6,8-9,15-16H,2-4,7,10-14,17H2,1H3,(H,27,28)
• InChIKey: XCGQSKCOPOGUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methyl-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-(5-methyl-1H-pyrazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(5-methyl-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

• Acid pKa: 10.879921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7357535
• LogD (pH = 7.4): 0.052471276
• Log P: 0.9356646
• 摩尔折射率: 130.5555 cm^3
• 极化性: 48.198654 Å^3
• 极化表面积: 85.43 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: 1
• Log P: 1.94
• LOG S: -4.11
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5