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

• ChemBase编号: 570894
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC1OCCOC1
• Canonical SMILES: Cc1nc(NCC2OCCOC2)nc(c1)C1CCC1
• InChI: InChI=1S/C14H21N3O2/c1-10-7-13(11-3-2-4-11)17-14(16-10)15-8-12-9-18-5-6-19-12/h7,11-12H,2-6,8-9H2,1H3,(H,15,16,17)
• InChIKey: WMMZXGKWLITHJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.806964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3984731
• LogD (pH = 7.4): 1.4815245
• Log P: 1.4826959
• 摩尔折射率: 73.8335 cm^3
• 极化性: 27.880802 Å^3
• 极化表面积: 56.27 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: 1
• Log P: 1.78
• LOG S: -2.64
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4