N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 542733
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1nc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C19H20N6O2/c1-12-17-18(21-13(2)22-19(17)27-23-12)24(3)10-14-9-20-25(11-14)15-6-5-7-16(8-15)26-4/h5-9,11H,10H2,1-4H3
• InChIKey: LVSGSOLQOWMQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,3,6-trimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,3,6-trimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0205498
• LogD (pH = 7.4): 3.0206926
• Log P: 3.0206945
• 摩尔折射率: 103.8401 cm^3
• 极化性: 38.921474 Å^3
• 极化表面积: 82.1 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.05
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5