N-(1,4-dioxan-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 788158
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(nc(cc1N(CC1OCCOC1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(CC1COCCO1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-8-15(20(2)10-14-11-21-6-7-22-14)19-16(18-12)13-4-3-5-17-9-13/h3-5,8-9,14H,6-7,10-11H2,1-2H3
• InChIKey: BUBBXWGFQOQPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3742045
• LogD (pH = 7.4): 1.8323071
• Log P: 1.8428555
• 摩尔折射率: 95.0983 cm^3
• 极化性: 32.523632 Å^3
• 极化表面积: 60.37 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.57
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4