3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 546364
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c12c(nc(s1)N)CCN(C2)Cc1cc(C(=O)Nc2cc(cnc2)C)ccc1
• Canonical SMILES: Cc1cncc(c1)NC(=O)c1cccc(c1)CN1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C20H21N5OS/c1-13-7-16(10-22-9-13)23-19(26)15-4-2-3-14(8-15)11-25-6-5-17-18(12-25)27-20(21)24-17/h2-4,7-10H,5-6,11-12H2,1H3,(H2,21,24)(H,23,26)
• InChIKey: XEUYYNCXOKOZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 3-({2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-N-(5-methylpyridin-3-yl)benzamide
• 别名: 3-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)methyl]-N-(5-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.881789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0650195
• LogD (pH = 7.4): 2.5678751
• Log P: 2.7430177
• 摩尔折射率: 109.5291 cm^3
• 极化性: 40.38177 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.56
• LOG S: -3.3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4