4-cyclobutyl-N-(1,4-dioxan-2-ylmethyl)-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 709688
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(CC1OCCOC1)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(CC1OCCOC1)C
• InChI: InChI=1S/C15H23N3O2/c1-11-8-14(12-4-3-5-12)17-15(16-11)18(2)9-13-10-19-6-7-20-13/h8,12-13H,3-7,9-10H2,1-2H3
• InChIKey: BMNMMJUJQULFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-(1,4-dioxan-2-ylmethyl)-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-(1,4-dioxan-2-ylmethyl)-N,6-dimethylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-(1,4-dioxan-2-ylmethyl)-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0580704
• LogD (pH = 7.4): 2.1171527
• Log P: 2.1179616
• 摩尔折射率: 78.0683 cm^3
• 极化性: 29.716908 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.47
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4