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

• ChemBase编号: 650624
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H33N5O3/c1-18-14-19(2)32(30-18)13-11-25(33)31-12-10-23-22(17-31)15-28-20(3)24(23)16-29-27(34)26(35-4)21-8-6-5-7-9-21/h5-9,14-15,26H,10-13,16-17H2,1-4H3,(H,29,34)
• InChIKey: XMQTXYHQYRKWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-({7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide
• 别名: N-({7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-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): 1.2985592
• LogD (pH = 7.4): 1.4697131
• Log P: 1.4724252
• 摩尔折射率: 146.1875 cm^3
• 极化性: 51.499294 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: 1.46
• LOG S: -5.42
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7