5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 548566
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(nc(nc2)C)C)CC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H21N5O/c1-10-7-11(2)21(19-10)14-5-6-20(9-14)16(22)15-8-17-13(4)18-12(15)3/h7-8,14H,5-6,9H2,1-4H3
• InChIKey: XNXLJLQFZCHABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45622262
• LogD (pH = 7.4): 0.45920622
• Log P: 0.4592444
• 摩尔折射率: 96.1102 cm^3
• 极化性: 31.485178 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2