N,6-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 721589
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1c(nc(cc1N(CCCn1nccc1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(CCCn1cccn1)C
• InChI: InChI=1S/C17H20N6/c1-14-12-16(21-17(20-14)15-6-3-7-18-13-15)22(2)9-5-11-23-10-4-8-19-23/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3
• InChIKey: AXMCNMJPQNAWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[3-(pyrazol-1-yl)propyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.919669
• LogD (pH = 7.4): 2.3931854
• Log P: 2.4043121
• 摩尔折射率: 113.1679 cm^3
• 极化性: 34.50786 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.33
• LOG S: -3.44
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6