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

• ChemBase编号: 341511
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)CCn2nc(cc2)C)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1ccc(n1)C)/C=C/c1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-19-10-14-31(29-19)15-12-26(33)30-13-11-23-22(18-30)16-27-20(2)24(23)17-28-25(32)9-8-21-6-4-3-5-7-21/h3-10,14,16H,11-13,15,17-18H2,1-2H3,(H,28,32)/b9-8+
• InChIKey: NFWHDCDZEWOLJK-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6980928
• LogD (pH = 7.4): 1.8673011
• Log P: 1.869988
• 摩尔折射率: 140.6427 cm^3
• 极化性: 48.87653 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -6.48
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7