5-[4-(piperidin-1-ylmethyl)benzoyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 722108
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12c(nc(s1)N)CCN(C(=O)c1ccc(CN3CCCCC3)cc1)C2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H24N4OS/c20-19-21-16-8-11-23(13-17(16)25-19)18(24)15-6-4-14(5-7-15)12-22-9-2-1-3-10-22/h4-7H,1-3,8-13H2,(H2,20,21)
• InChIKey: KPEKCDWONXQVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(piperidin-1-ylmethyl)benzoyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[4-(piperidin-1-ylmethyl)benzoyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[4-(piperidin-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• 极化性: 38.300323 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.546202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69352204
• LogD (pH = 7.4): 0.95063174
• Log P: 2.5037425
• 摩尔折射率: 102.1251 cm^3

Provided by Chembridge

• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.67