1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 457678
• 分子式: C15H19N5OS2
• 平均质量: 349.47426
• 单一同位素质量: 349.10310225
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C15H19N5OS2/c1-10-8-22-15(18-10)23-9-13(21)20-6-3-11(4-7-20)12-2-5-17-14(16)19-12/h2,5,8,11H,3-4,6-7,9H2,1H3,(H2,16,17,19)
• InChIKey: JZLLUNTWZPEIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 4-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.52773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2073865
• LogD (pH = 7.4): 1.2103194
• Log P: 1.210357
• 摩尔折射率: 93.6363 cm^3
• 极化性: 35.299816 Å^3
• 极化表面积: 85.0 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: 1
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4