N-(1,4-dioxan-2-ylmethyl)-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 656417
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(cnc(n1)NCC1OCCOC1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCC2COCCO2)ncc1c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-15-2-4-17(5-3-15)20-19(16-6-8-22-9-7-16)13-24-21(25-20)23-12-18-14-26-10-11-27-18/h2-9,13,18H,10-12,14H2,1H3,(H,23,24,25)
• InChIKey: ATDIKVAIZRHROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-4-(4-methylphenyl)-5-pyridin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.630897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9217389
• LogD (pH = 7.4): 2.9709702
• Log P: 2.9716408
• 摩尔折射率: 105.435 cm^3
• 极化性: 42.343002 Å^3
• 极化表面积: 69.16 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.03
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5