2-methyl-N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 634714
• 分子式: C24H26N4O2S2
• 平均质量: 466.61884
• 单一同位素质量: 466.14971809
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4nc(sc4)C)c(nc3)C)CC2)scc2c1CCCC2
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C24H26N4O2S2/c1-14-20(10-26-23(29)21-13-31-15(2)27-21)18-7-8-28(11-17(18)9-25-14)24(30)22-19-6-4-3-5-16(19)12-32-22/h9,12-13H,3-8,10-11H2,1-2H3,(H,26,29)
• InChIKey: IQYQABZVOXCCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.556856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1101348
• LogD (pH = 7.4): 3.2782576
• Log P: 3.2809305
• 摩尔折射率: 127.5235 cm^3
• 极化性: 47.417446 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -7.09
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4