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-(thiophen-3-yl)acetamide

• ChemBase编号: 315328
• 分子式: C22H24N4O2S3
• 平均质量: 472.64656
• 单一同位素质量: 472.10613903
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C22H24N4O2S3/c1-14-11-30-22(25-14)31-13-21(28)26-5-3-18-17(10-26)8-23-15(2)19(18)9-24-20(27)7-16-4-6-29-12-16/h4,6,8,11-12H,3,5,7,9-10,13H2,1-2H3,(H,24,27)
• InChIKey: KJAHRQIXRFYOEP-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-(thiophen-3-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-(thiophen-3-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-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.87799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9495143
• LogD (pH = 7.4): 2.1177168
• Log P: 2.1203911
• 摩尔折射率: 126.0396 cm^3
• 极化性: 48.098072 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.91
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7