5-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 735715
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)NCCC)C)c1ncccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H22N6O/c1-3-7-20-18-21-10-14(11-22-18)12-24(2)13-15-9-17(23-25-15)16-6-4-5-8-19-16/h4-6,8-11H,3,7,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: LWQYPRSAYWGVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-({methyl[(3-pyridin-2-ylisoxazol-5-yl)methyl]amino}methyl)-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6782601
• LogD (pH = 7.4): 2.073022
• Log P: 2.2323
• 摩尔折射率: 98.8448 cm^3
• 极化性: 37.890842 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.54
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 8