N-(1,4-dioxan-2-ylmethyl)-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 504913
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCC1OCCOC1
• Canonical SMILES: Cc1nc(NCC2COCCO2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C15H24N4O2/c1-11-18-14(12-2-4-16-5-3-12)8-15(19-11)17-9-13-10-20-6-7-21-13/h8,12-13,16H,2-7,9-10H2,1H3,(H,17,18,19)
• InChIKey: IXLSXWMUUHWCJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.18093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8653872
• LogD (pH = 7.4): -1.8949723
• Log P: 0.603721
• 摩尔折射率: 82.6653 cm^3
• 极化性: 31.243433 Å^3
• 极化表面积: 68.3 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: 2
• Log P: 0.42
• LOG S: -0.68
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4