N-(1,4-dioxan-2-ylmethyl)-N,2-dimethyl-6-propylpyrimidin-4-amine

• ChemBase编号: 861712
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(nc(nc(c1)CCC)C)N(CC1OCCOC1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N(CC1COCCO1)C
• InChI: InChI=1S/C14H23N3O2/c1-4-5-12-8-14(16-11(2)15-12)17(3)9-13-10-18-6-7-19-13/h8,13H,4-7,9-10H2,1-3H3
• InChIKey: IKQXVEHULYNFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0085887
• LogD (pH = 7.4): 2.202415
• Log P: 2.3024921
• 摩尔折射率: 75.6964 cm^3
• 极化性: 28.599527 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.02
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5