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

• ChemBase编号: 322190
• 分子式: C25H29N5O2S2
• 平均质量: 495.66006
• 单一同位素质量: 495.17626719
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C25H29N5O2S2/c1-17-20(13-27-23(31)15-29-8-3-2-4-9-29)19-7-10-30(14-18(19)12-26-17)25(32)21-16-34-24(28-21)22-6-5-11-33-22/h5-6,11-12,16H,2-4,7-10,13-15H2,1H3,(H,27,31)
• InChIKey: AVKNXDDPGCOYJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.776872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29260847
• LogD (pH = 7.4): 2.0679219
• Log P: 2.4823387
• 摩尔折射率: 145.6027 cm^3
• 极化性: 51.90895 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.91
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6