4-[(dimethylamino)methyl]-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}azepan-4-ol

• ChemBase编号: 696414
• 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)ncnc2oc(n1)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C15H23N5O2/c1-11-18-12-13(16-10-17-14(12)22-11)20-7-4-5-15(21,6-8-20)9-19(2)3/h10,21H,4-9H2,1-3H3
• InChIKey: IXSUBDBDDNNYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 14.369633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.006686
• LogD (pH = 7.4): -1.6881914
• Log P: 0.36721873
• 摩尔折射率: 84.8004 cm^3
• 极化性: 32.294895 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: -0.5
• LOG S: -1.59
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3