N-{[7-(2-cyclopentyl-2-phenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 475972
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: N1(C(=O)C(c2ccccc2)C2CCCC2)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCc2c(C1)cnc(c2CNC(=O)c1cnccn1)C
• InChI: InChI=1S/C28H31N5O2/c1-19-24(16-32-27(34)25-17-29-12-13-30-25)23-11-14-33(18-22(23)15-31-19)28(35)26(21-9-5-6-10-21)20-7-3-2-4-8-20/h2-4,7-8,12-13,15,17,21,26H,5-6,9-11,14,16,18H2,1H3,(H,32,34)
• InChIKey: ISJPJHCMYVGFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-cyclopentyl-2-phenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[7-(2-cyclopentyl-2-phenylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
• 别名: N-({7-[cyclopentyl(phenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.433084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2079256
• LogD (pH = 7.4): 2.3760698
• Log P: 2.3787434
• 摩尔折射率: 134.3638 cm^3
• 极化性: 51.427208 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.91
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6