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

• ChemBase编号: 577417
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1c(c(cnc1c1cc(c2nn(Cc3nc(on3)C)cc2)ccc1)C)N(C)C
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C20H21N7O/c1-13-11-21-19(23-20(13)26(3)4)16-7-5-6-15(10-16)17-8-9-27(24-17)12-18-22-14(2)28-25-18/h5-11H,12H2,1-4H3
• InChIKey: FSXMNMFVFOLLFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.37462 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.149595
• LogD (pH = 7.4): 4.3399687
• Log P: 4.343053
• 摩尔折射率: 130.7644 cm^3

Provided by Chembridge

• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.32