N-(1,4-dioxan-2-ylmethyl)-5-ethyl-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 446697
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nc(ncc1CC)C)N(CC1OCCOC1)C
• Canonical SMILES: CCc1cnc(nc1N(CC1COCCO1)C)C
• InChI: InChI=1S/C13H21N3O2/c1-4-11-7-14-10(2)15-13(11)16(3)8-12-9-17-5-6-18-12/h7,12H,4-6,8-9H2,1-3H3
• InChIKey: HEZRWWWIYNVBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-5-ethyl-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-ethyl-N,2-dimethylpyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-ethyl-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2947389
• LogD (pH = 7.4): 1.9325217
• Log P: 1.9526012
• 摩尔折射率: 71.5192 cm^3
• 极化性: 26.764215 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: 1.68
• LOG S: -2.47
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4