4-[2-(2-methylphenyl)pyrimidin-5-yl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 343087
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c12c(nc(s1)N)CCNC2c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Nc1nc2c(s1)C(NCC2)c1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C17H17N5S/c1-10-4-2-3-5-12(10)16-20-8-11(9-21-16)14-15-13(6-7-19-14)22-17(18)23-15/h2-5,8-9,14,19H,6-7H2,1H3,(H2,18,22)
• InChIKey: WOFSMZVIAZCIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylphenyl)pyrimidin-5-yl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 4-[2-(2-methylphenyl)pyrimidin-5-yl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 4-[2-(2-methylphenyl)-5-pyrimidinyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.717335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1837918
• LogD (pH = 7.4): 2.7271209
• Log P: 2.9808018
• 摩尔折射率: 102.6034 cm^3
• 极化性: 35.308643 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5