5-[({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 844548
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(oc(c1CN(Cc1cnc(nc1)NC)C)C)c1occc1
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1nc(oc1C)c1ccco1)C
• InChI: InChI=1S/C16H19N5O2/c1-11-13(20-15(23-11)14-5-4-6-22-14)10-21(3)9-12-7-18-16(17-2)19-8-12/h4-8H,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: ICAITDIFXAZTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.556244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14161313
• LogD (pH = 7.4): 1.1244342
• Log P: 1.1751109
• 摩尔折射率: 98.8468 cm^3
• 极化性: 33.070587 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.54
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6