6-(morpholin-4-yl)-N4-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 336995
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1c(cc(nc1N)NCc1ccncc1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCc2ccncc2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C14H18N6O/c15-14-18-12(17-10-11-1-3-16-4-2-11)9-13(19-14)20-5-7-21-8-6-20/h1-4,9H,5-8,10H2,(H3,15,17,18,19)
• InChIKey: RMIDGFUJORGBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.041634
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.49645534
• LogD (pH = 7.4): 0.828477
• Log P: 0.9576328
• 摩尔折射率: 84.1483 cm^3
• 极化性: 29.830858 Å^3
• 极化表面积: 89.19 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -0.84
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4