4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 728702
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2nc(no2)c2ccccc2)C)ncc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H19N7O/c1-13-15(11-26(3)23-13)16-9-10-20-19(21-16)25(2)12-17-22-18(24-27-17)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
• InChIKey: AEORJPYEYVMVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4829907
• LogD (pH = 7.4): 3.4845407
• Log P: 3.4845605
• 摩尔折射率: 125.3228 cm^3
• 极化性: 39.626877 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: 2.19
• LOG S: -3.71
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5