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

• ChemBase编号: 592963
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(ncc(CN(CC2CCOCC2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)NCC1CCCO1)CC1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-21(12-14-4-7-22-8-5-14)13-15-9-18-17(19-10-15)20-11-16-3-2-6-23-16/h9-10,14,16H,2-8,11-13H2,1H3,(H,18,19,20)
• InChIKey: RGTXUAWHUXESMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1546812
• LogD (pH = 7.4): -0.5105261
• Log P: 0.9830722
• 摩尔折射率: 92.953 cm^3
• 极化性: 35.07298 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: 0.42
• LOG S: -0.89
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7