N-({3-methyl-7-[2-(naphthalen-2-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 612839
• 分子式: C27H25N5O3
• 平均质量: 467.5191
• 单一同位素质量: 467.19573969
• SMILES: n1c(C(=O)NCc2c3c(CN(C(=O)Cc4cc5c(cc4)cccc5)CC3)cnc2C)ccc(=O)[nH]1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(=O)[nH]n1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H25N5O3/c1-17-23(15-29-27(35)24-8-9-25(33)31-30-24)22-10-11-32(16-21(22)14-28-17)26(34)13-18-6-7-19-4-2-3-5-20(19)12-18/h2-9,12,14H,10-11,13,15-16H2,1H3,(H,29,35)(H,31,33)
• InChIKey: XFKHYRHVFBSCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(naphthalen-2-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(naphthalen-2-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-{[3-methyl-7-(2-naphthylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.697152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5787549
• LogD (pH = 7.4): 1.744988
• Log P: 1.7495971
• 摩尔折射率: 133.294 cm^3
• 极化性: 51.186676 Å^3
• 极化表面积: 103.76 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.59
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5