6-methoxy-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 459560
• 分子式: C11H18N4O2
• 平均质量: 238.28622
• 单一同位素质量: 238.14297584
• SMILES: n1c(cc(nc1)OC)NCC1CNCCOC1
• Canonical SMILES: COc1ncnc(c1)NCC1CNCCOC1
• InChI: InChI=1S/C11H18N4O2/c1-16-11-4-10(14-8-15-11)13-6-9-5-12-2-3-17-7-9/h4,8-9,12H,2-3,5-7H2,1H3,(H,13,14,15)
• InChIKey: DJVFMWOFAOTWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine
• 别名: 6-methoxy-N-(1,4-oxazepan-6-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.510536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2461448
• LogD (pH = 7.4): -2.0788147
• Log P: 0.024639355
• 摩尔折射率: 66.3626 cm^3
• 极化性: 24.760118 Å^3
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -0.18
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4