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

• ChemBase编号: 701767
• 分子式: C26H23N5O3
• 平均质量: 453.49252
• 单一同位素质量: 453.18008962
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cnccn1)CCN(C2)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H23N5O3/c1-17-22(14-30-25(32)23-15-27-8-9-28-23)21-7-10-31(16-20(21)13-29-17)26(33)19-5-2-4-18(12-19)24-6-3-11-34-24/h2-6,8-9,11-13,15H,7,10,14,16H2,1H3,(H,30,32)
• InChIKey: MMZBFRVINRBSLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2352706
• LogD (pH = 7.4): 1.4033914
• Log P: 1.4060645
• 摩尔折射率: 126.7156 cm^3
• 极化性: 48.70558 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.97
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5