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

• ChemBase编号: 582263
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2nc(on2)C(C)C)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C16H21N7O/c1-10(2)15-19-14(21-24-15)9-22(4)16-17-7-6-13(18-16)12-8-23(5)20-11(12)3/h6-8,10H,9H2,1-5H3
• InChIKey: ZBVLUIDYLMEZRP-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-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8252683
• LogD (pH = 7.4): 2.8268323
• Log P: 2.8268523
• 摩尔折射率: 103.7375 cm^3
• 极化性: 34.802013 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: 1.29
• LOG S: -2.69
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5