2-{6-hydroxy-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N-methylacetamide

• ChemBase编号: 384128
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CN(CC(=O)NC)CC1)O
• Canonical SMILES: CNC(=O)CN1CCN(CC(C1)O)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C14H24N6O2/c1-10-6-12(15-2)18-14(17-10)20-5-4-19(7-11(21)8-20)9-13(22)16-3/h6,11,21H,4-5,7-9H2,1-3H3,(H,16,22)(H,15,17,18)
• InChIKey: SVHZTSUZFWALIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{6-hydroxy-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N-methylacetamide
• 别名: 2-{6-hydroxy-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.368986
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2394931
• LogD (pH = 7.4): -1.0498431
• Log P: -0.85332745
• 摩尔折射率: 87.0118 cm^3
• 极化性: 31.822462 Å^3
• 极化表面积: 93.62 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: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.67
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 4