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

• ChemBase编号: 629466
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: N1(C(=O)Cc2nc(sc2)C)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C23H31N5O2S/c1-16-21(12-25-22(29)14-27-7-4-3-5-8-27)20-6-9-28(13-18(20)11-24-16)23(30)10-19-15-31-17(2)26-19/h11,15H,3-10,12-14H2,1-2H3,(H,25,29)
• InChIKey: AGNFKJNZQFMKIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4074585
• LogD (pH = 7.4): 0.36921358
• Log P: 0.78365046
• 摩尔折射率: 122.1033 cm^3
• 极化性: 46.75676 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.928229

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6