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

• ChemBase编号: 662683
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c1(N2Cc3c(nc(s3)N)CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C15H19N5S/c1-9-7-12(10-3-2-4-10)19-15(17-9)20-6-5-11-13(8-20)21-14(16)18-11/h7,10H,2-6,8H2,1H3,(H2,16,18)
• InChIKey: LWPWJSRWQDJJIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.750252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.675796
• LogD (pH = 7.4): 2.763234
• Log P: 2.764412
• 摩尔折射率: 84.7907 cm^3
• 极化性: 31.234806 Å^3
• 极化表面积: 67.93 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.94
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2