4-[(dimethylamino)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}azepan-4-ol

• ChemBase编号: 780957
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12c(N3CCC(CN(C)C)(O)CCC3)ncnc1onc2C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C15H23N5O2/c1-11-12-13(16-10-17-14(12)22-18-11)20-7-4-5-15(21,6-8-20)9-19(2)3/h10,21H,4-9H2,1-3H3
• InChIKey: LQDYUKGGEVUOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9651
• LogD (pH = 7.4): -1.6431268
• Log P: 0.41232786
• 摩尔折射率: 86.0558 cm^3
• 极化性: 32.29676 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -0.21
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3