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

• ChemBase编号: 523767
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c12c(ncnc1NCC1CNCCOC1)scc2
• Canonical SMILES: C1CNCC(CO1)CNc1ncnc2c1ccs2
• InChI: InChI=1S/C12H16N4OS/c1-4-18-12-10(1)11(15-8-16-12)14-6-9-5-13-2-3-17-7-9/h1,4,8-9,13H,2-3,5-7H2,(H,14,15,16)
• InChIKey: MGXRBMIVLLJDGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.328602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3604834
• LogD (pH = 7.4): -1.2709842
• Log P: 0.83133996
• 摩尔折射率: 72.8786 cm^3
• 极化性: 27.741463 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 1.1
• LOG S: -1.06
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3