N-({3-methyl-7-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide

• ChemBase编号: 590627
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: N1(C(=O)CCn2nc(cc2)C)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1ccc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-19-8-13-31(29-19)14-10-26(33)30-12-9-23-21(18-30)16-27-20(2)24(23)17-28-25(32)11-15-34-22-6-4-3-5-7-22/h3-8,13,16H,9-12,14-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: BLWHOXPWEMRNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• IUPAC传统名: N-({3-methyl-7-[3-(3-methylpyrazol-1-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• 别名: N-({3-methyl-7-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.179307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0925595
• LogD (pH = 7.4): 1.261785
• Log P: 1.2644724
• 摩尔折射率: 140.888 cm^3
• 极化性: 49.729244 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.41
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9