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

• ChemBase编号: 402048
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: N1(C(=O)c2cscc2)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cnccn1)CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C20H19N5O2S/c1-13-17(9-24-19(26)18-10-21-4-5-22-18)16-2-6-25(11-15(16)8-23-13)20(27)14-3-7-28-12-14/h3-5,7-8,10,12H,2,6,9,11H2,1H3,(H,24,26)
• InChIKey: DHDUYQUNBUGINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(thiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(thiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
• 别名: N-{[3-methyl-7-(3-thienylcarbonyl)-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): 0.3082406
• LogD (pH = 7.4): 0.4763613
• Log P: 0.4790345
• 摩尔折射率: 106.2943 cm^3
• 极化性: 39.604824 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.62
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4