N4-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 464435
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(c(c(nc1N)C)C)NCc1noc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C17H19N5O2/c1-10-11(2)20-17(18)21-16(10)19-9-13-8-15(24-22-13)12-4-6-14(23-3)7-5-12/h4-8H,9H2,1-3H3,(H3,18,19,20,21)
• InChIKey: HJRQYVRLEKYYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-{[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.762129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.39233565
• LogD (pH = 7.4): 1.6205862
• Log P: 2.1916683
• 摩尔折射率: 94.518 cm^3
• 极化性: 35.22601 Å^3
• 极化表面积: 99.09 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.35
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 5