5-{[ethyl(oxan-4-yl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 703225
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(ncc(CN(C2CCOCC2)CC)cn1)NCC1OCCC1
• Canonical SMILES: CCN(C1CCOCC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C17H28N4O2/c1-2-21(15-5-8-22-9-6-15)13-14-10-18-17(19-11-14)20-12-16-4-3-7-23-16/h10-11,15-16H,2-9,12-13H2,1H3,(H,18,19,20)
• InChIKey: GYXNGFJYGRXGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[ethyl(oxan-4-yl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[ethyl(oxan-4-yl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3052685
• LogD (pH = 7.4): -0.69719297
• Log P: 0.87927943
• 摩尔折射率: 92.8836 cm^3
• 极化性: 35.072975 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.11
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7