[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 460695
• 分子式: C12H16ClN5
• 平均质量: 265.74194
• 单一同位素质量: 265.10942322
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H16ClN5/c1-8-12(13)11(17-16-8)6-18(3)9(2)10-4-5-14-7-15-10/h4-5,7,9H,6H2,1-3H3,(H,16,17)
• InChIKey: SGQFIUMFELWIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• Acid pKa: 13.743134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2094755
• LogD (pH = 7.4): 1.323771
• Log P: 1.3254415
• 摩尔折射率: 72.8105 cm^3
• 极化性: 27.506407 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.11
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4