4-(2-aminopyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 692557
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(N2CC(CN3CCCC3)(O)COCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C14H23N5O2/c15-13-16-4-3-12(17-13)19-7-8-21-11-14(20,10-19)9-18-5-1-2-6-18/h3-4,20H,1-2,5-11H2,(H2,15,16,17)
• InChIKey: GYCOYNVMRPBVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-aminopyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-aminopyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2-aminopyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.266858
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.4098015
• LogD (pH = 7.4): -1.8353913
• Log P: 0.10147222
• 摩尔折射率: 82.5975 cm^3
• 极化性: 30.640831 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: 0.39
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3