4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 341645
• 分子式: C15H26N6OS
• 平均质量: 338.47154
• 单一同位素质量: 338.18888048
• SMILES: n1c(N2CCN(C(=O)N(C)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C15H26N6OS/c1-4-5-10-23-14-17-12(16)11-13(18-14)20-6-8-21(9-7-20)15(22)19(2)3/h11H,4-10H2,1-3H3,(H2,16,17,18)
• InChIKey: DUSFGGGFQAJJOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53659135
• LogD (pH = 7.4): 1.8797086
• Log P: 2.2327132
• 摩尔折射率: 97.8974 cm^3
• 极化性: 35.781273 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.94
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5