2-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-N,N-dimethylacetamide

• ChemBase编号: 763512
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: n1c(N2CCC(CC(=O)N(C)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C17H29N5OS/c1-4-5-10-24-17-19-14(18)12-15(20-17)22-8-6-13(7-9-22)11-16(23)21(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: HWRIHCCCTUQEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-N,N-dimethylacetamide
• 别名: 2-{1-[6-amino-2-(butylthio)pyrimidin-4-yl]piperidin-4-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2396282
• LogD (pH = 7.4): 2.580574
• Log P: 2.9470143
• 摩尔折射率: 103.6786 cm^3
• 极化性: 38.311565 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7