N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 702072
• 分子式: C24H23N5O4
• 平均质量: 445.47052
• 单一同位素质量: 445.17500424
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cnccn1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N5O4/c1-15-19(11-28-24(31)20-12-25-5-6-26-20)18-4-7-29(13-17(18)10-27-15)23(30)9-16-2-3-21-22(8-16)33-14-32-21/h2-3,5-6,8,10,12H,4,7,9,11,13-14H2,1H3,(H,28,31)
• InChIKey: YUJQMSGYQZAUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)pyrazine-2-carboxamide
• 别名: N-{[7-(1,3-benzodioxol-5-ylacetyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.13117349
• LogD (pH = 7.4): 0.29931775
• Log P: 0.3019914
• 摩尔折射率: 119.0068 cm^3
• 极化性: 45.455284 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.12
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 5