1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-3-methoxypropan-1-one

• ChemBase编号: 725007
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(N2CC(CN(C(=O)CCOC)CC2)O)cc(nc1NC)C
• Canonical SMILES: COCCC(=O)N1CCN(CC(C1)O)c1cc(C)nc(n1)NC
• InChI: InChI=1S/C15H25N5O3/c1-11-8-13(18-15(16-2)17-11)19-5-6-20(10-12(21)9-19)14(22)4-7-23-3/h8,12,21H,4-7,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: IXMDASLPNJRGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-3-methoxypropan-1-one
• 别名: 1-(3-methoxypropanoyl)-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.479317
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2551196
• LogD (pH = 7.4): -1.0230837
• Log P: -0.45825866
• 摩尔折射率: 89.6323 cm^3
• 极化性: 32.85289 Å^3
• 极化表面积: 90.82 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: 5
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.66
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5