N-[(3-methyl-7-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 605710
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: C1(=O)N(c2ccc(CC(=O)N3Cc4c(c(CNC(=O)c5cscc5)c(nc4)C)CC3)cc2)CCN1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C26H27N5O3S/c1-17-23(14-29-25(33)19-7-11-35-16-19)22-6-9-30(15-20(22)13-28-17)24(32)12-18-2-4-21(5-3-18)31-10-8-27-26(31)34/h2-5,7,11,13,16H,6,8-10,12,14-15H2,1H3,(H,27,34)(H,29,33)
• InChIKey: QWGSDBXMKCVBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: N-[(3-methyl-7-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]thiophene-3-carboxamide
• 别名: N-[(3-methyl-7-{[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.792246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1582574
• LogD (pH = 7.4): 1.3264031
• Log P: 1.3290764
• 摩尔折射率: 134.6148 cm^3
• 极化性: 50.55561 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -6.71
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6