N-{[3-methyl-7-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 610869
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)c2sccc2)Cc2c(c(CNC(=O)CN3CCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C21H26N4O2S/c1-15-18(12-23-20(26)14-24-7-2-3-8-24)17-6-9-25(13-16(17)11-22-15)21(27)19-5-4-10-28-19/h4-5,10-11H,2-3,6-9,12-14H2,1H3,(H,23,26)
• InChIKey: IGOFTKUHNFHSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(thiophene-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[3-methyl-7-(2-thienylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.776736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2087079
• LogD (pH = 7.4): 0.60538685
• Log P: 1.10409
• 摩尔折射率: 111.0637 cm^3
• 极化性: 41.989594 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.41
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5