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

• ChemBase编号: 835171
• 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)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C26H31N5O3/c1-18-9-13-31(29-18)14-11-24(32)30-12-10-22-21(17-30)15-27-19(2)23(22)16-28-26(33)25(34-3)20-7-5-4-6-8-20/h4-9,13,15,25H,10-12,14,16-17H2,1-3H3,(H,28,33)
• InChIKey: KKTTVJJWHZIRTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1009537
• LogD (pH = 7.4): 1.2701764
• Log P: 1.2728639
• 摩尔折射率: 141.0378 cm^3
• 极化性: 49.737923 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.79
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7