N-(1,4-oxazepan-6-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 770482
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c12c(ncnc1NCC1CNCCOC1)[nH]cc2
• Canonical SMILES: C1CNCC(CO1)CNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H17N5O/c1-2-14-11-10(1)12(17-8-16-11)15-6-9-5-13-3-4-18-7-9/h1-2,8-9,13H,3-7H2,(H2,14,15,16,17)
• InChIKey: YVYBPVHLDAFCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-(1,4-oxazepan-6-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.605004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.6991663
• LogD (pH = 7.4): -2.290402
• Log P: 0.05407714
• 摩尔折射率: 70.625 cm^3
• 极化性: 26.760242 Å^3
• 极化表面积: 74.86 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: 4
• 质子供体: 3
• Log P: 0.23
• LOG S: -0.19
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 3