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

• ChemBase编号: 851767
• 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(ncc1)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1noc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H19N7O/c1-13-15(12-26(2)24-13)16-8-9-20-19(22-16)21-11-17-23-18(27-25-17)10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: AYHXDMHSIRUJRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.799424
• LogD (pH = 7.4): 2.8015192
• Log P: 2.8015466
• 摩尔折射率: 115.0232 cm^3
• 极化性: 38.86057 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.13
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6