6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 580324
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(nc(c1)CCN)C)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H20N6O/c1-12-20-14(5-6-18)8-17(21-12)23(2)11-15-9-16(22-24-15)13-4-3-7-19-10-13/h3-4,7-10H,5-6,11,18H2,1-2H3
• InChIKey: AHQXOZBEXLXILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N,2-dimethyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 5.5): -1.6162108
• LogD (pH = 7.4): -0.39905724
• Log P: 1.7404929
• 摩尔折射率: 93.2788 cm^3
• 极化性: 35.883915 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 0.17
• LOG S: -2.01
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1