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

• ChemBase编号: 526497
• 分子式: C14H24N6OS
• 平均质量: 324.44496
• 单一同位素质量: 324.17323042
• SMILES: n1c(N2CCN(CCC2)C)cc(nc1SCC(=O)N(C)C)N
• Canonical SMILES: CN1CCCN(CC1)c1cc(N)nc(n1)SCC(=O)N(C)C
• InChI: InChI=1S/C14H24N6OS/c1-18(2)13(21)10-22-14-16-11(15)9-12(17-14)20-6-4-5-19(3)7-8-20/h9H,4-8,10H2,1-3H3,(H2,15,16,17)
• InChIKey: KAKKQIRGABAPHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.8019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3750074
• LogD (pH = 7.4): -0.5563112
• Log P: 0.53890985
• 摩尔折射率: 93.9465 cm^3
• 极化性: 34.328228 Å^3
• 极化表面积: 78.59 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: 0.97
• LOG S: -2.11
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4