methyl[3-(1H-pyrazol-1-yl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 404371
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(ncc(cn1)CN(CCCn1nccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCCn1cccn1
• InChI: InChI=1S/C17H20N6/c1-22(9-5-11-23-10-4-8-21-23)14-15-12-19-17(20-13-15)16-6-2-3-7-18-16/h2-4,6-8,10,12-13H,5,9,11,14H2,1H3
• InChIKey: PAFFNYFATUBICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1H-pyrazol-1-yl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[3-(pyrazol-1-yl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-3-(1H-pyrazol-1-yl)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9514132
• LogD (pH = 7.4): 0.83895963
• Log P: 1.693899
• 摩尔折射率: 112.005 cm^3
• 极化性: 34.98753 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.7
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7