5-(methoxymethyl)-N-({3-methyl-7-[3-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 399883
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C27H27N5O4/c1-18-24(15-29-26(33)25-8-7-22(36-25)17-35-2)23-9-12-31(16-20(23)14-28-18)27(34)19-5-3-6-21(13-19)32-11-4-10-30-32/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3,(H,29,33)
• InChIKey: XAHLGSUDWCJXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({3-methyl-7-[3-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({3-methyl-7-[3-(pyrazol-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({3-methyl-7-[3-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.785323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5190797
• LogD (pH = 7.4): 1.6872563
• Log P: 1.6899301
• 摩尔折射率: 136.0715 cm^3
• 极化性: 51.010487 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.58
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6