N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 839124
• 分子式: C23H31N5O2S2
• 平均质量: 473.65454
• 单一同位素质量: 473.19191726
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C23H31N5O2S2/c1-16-14-31-23(26-16)32-15-22(30)28-9-6-19-18(12-28)10-24-17(2)20(19)11-25-21(29)13-27-7-4-3-5-8-27/h10,14H,3-9,11-13,15H2,1-2H3,(H,25,29)
• InChIKey: XTRCAYRZECAUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2-(piperidin-1-yl)acetamide
• 别名: N-[(3-methyl-7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.94231737
• LogD (pH = 7.4): 0.8330537
• Log P: 1.2474738
• 摩尔折射率: 129.7829 cm^3
• 极化性: 49.837753 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.947339
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.04
• LOG S: -4.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5