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

• ChemBase编号: 353959
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(C2CN(C2)Cc2cnc(nc2)NCc2ccccc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-15-8-16(2)26(24-15)19-13-25(14-19)12-18-10-22-20(23-11-18)21-9-17-6-4-3-5-7-17/h3-8,10-11,19H,9,12-14H2,1-2H3,(H,21,22,23)
• InChIKey: MJSURAWXGTULMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7335197
• LogD (pH = 7.4): 2.3007696
• Log P: 2.315924
• 摩尔折射率: 116.4522 cm^3
• 极化性: 39.12023 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.63
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6