6-(2-aminoethyl)-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 841479
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(nc(nc(c1)CCN)C)N(CC1OCCC1)CC
• Canonical SMILES: NCCc1cc(nc(n1)C)N(CC1CCCO1)CC
• InChI: InChI=1S/C14H24N4O/c1-3-18(10-13-5-4-8-19-13)14-9-12(6-7-15)16-11(2)17-14/h9,13H,3-8,10,15H2,1-2H3
• InChIKey: IVFZHSWPFCKFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-ethyl-2-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.811726
• LogD (pH = 7.4): -0.6074561
• Log P: 1.5320193
• 摩尔折射率: 77.7427 cm^3
• 极化性: 29.423086 Å^3
• 极化表面积: 64.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.52
• 极化表面积: 64.27 Å^2