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

• ChemBase编号: 373395
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H21N7OS/c16-15-18-11-3-5-21(9-13(11)24-15)14(23)12-8-22(20-19-12)7-10-2-1-4-17-6-10/h8,10,17H,1-7,9H2,(H2,16,18)
• InChIKey: WRLJSHDFZOEFSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.5462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9659755
• LogD (pH = 7.4): -2.4698346
• Log P: 0.29072973
• 摩尔折射率: 103.2044 cm^3
• 极化性: 34.25986 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.35
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3