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

• ChemBase编号: 843081
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c(c(nc1N)C)CC=C)NCc1cc(no1)c1ccc(cc1)OC
• Canonical SMILES: C=CCc1c(NCc2onc(c2)c2ccc(cc2)OC)nc(nc1C)N
• InChI: InChI=1S/C19H21N5O2/c1-4-5-16-12(2)22-19(20)23-18(16)21-11-15-10-17(24-26-15)13-6-8-14(25-3)9-7-13/h4,6-10H,1,5,11H2,2-3H3,(H3,20,21,22,23)
• InChIKey: ZPOPBHQTQQWGAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.868881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2665226
• LogD (pH = 7.4): 2.4676573
• Log P: 3.081196
• 摩尔折射率: 103.9143 cm^3
• 极化性: 38.739117 Å^3
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.26
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 7