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

• ChemBase编号: 681449
• 分子式: C17H30N6OS
• 平均质量: 366.5247
• 单一同位素质量: 366.22018061
• SMILES: n1c(N2CCN(CC(=O)N(C)C)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C17H30N6OS/c1-4-5-11-25-17-19-14(18)12-15(20-17)23-8-6-7-22(9-10-23)13-16(24)21(2)3/h12H,4-11,13H2,1-3H3,(H2,18,19,20)
• InChIKey: ALBXRCLTBGJLNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84418774
• LogD (pH = 7.4): 1.6495445
• Log P: 2.0703647
• 摩尔折射率: 107.7217 cm^3
• 极化性: 39.83997 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.15
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7