N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 388672
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2cc(no2)c2ncccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H21N7O/c1-13-19(14(2)27(4)24-13)17-8-10-22-20(23-17)26(3)12-15-11-18(25-28-15)16-7-5-6-9-21-16/h5-11H,12H2,1-4H3
• InChIKey: ZIVKJGFKESAXQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8361442
• LogD (pH = 7.4): 2.8386736
• Log P: 2.8387058
• 摩尔折射率: 118.6731 cm^3
• 极化性: 42.054752 Å^3
• 极化表面积: 85.76 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: 1.68
• LOG S: -3.37
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5