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

• ChemBase编号: 508378
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(cnc(n1)NCC1OCCOC1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCC2COCCO2)ncc1c1cncnc1
• InChI: InChI=1S/C20H21N5O2/c1-14-2-4-15(5-3-14)19-18(16-8-21-13-22-9-16)11-24-20(25-19)23-10-17-12-26-6-7-27-17/h2-5,8-9,11,13,17H,6-7,10,12H2,1H3,(H,23,24,25)
• InChIKey: SJHNWPHNTVMFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392662
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2611825
• LogD (pH = 7.4): 2.2657442
• Log P: 2.2658029
• 摩尔折射率: 104.2562 cm^3
• 极化性: 41.43575 Å^3
• 极化表面积: 82.05 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.22
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 5