5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 726496
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(C2CN(C(=O)c3c(nc(nc3)N(C)C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H22N6O/c1-10-6-11(2)22(19-10)13-8-21(9-13)15(23)14-7-17-16(20(4)5)18-12(14)3/h6-7,13H,8-9H2,1-5H3
• InChIKey: XMEQXSVTHFSCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71101916
• LogD (pH = 7.4): 0.71463627
• Log P: 0.71468246
• 摩尔折射率: 100.995 cm^3
• 极化性: 32.711174 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3