[(2-ethylpyrimidin-5-yl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 694688
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1n(ccc1)CCCN(Cc1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)CN(CCCn1cccn1)C
• InChI: InChI=1S/C14H21N5/c1-3-14-15-10-13(11-16-14)12-18(2)7-5-9-19-8-4-6-17-19/h4,6,8,10-11H,3,5,7,9,12H2,1-2H3
• InChIKey: WMJDHNMWDJBLDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3623254
• LogD (pH = 7.4): 0.42952242
• Log P: 1.3461834
• 摩尔折射率: 88.3741 cm^3
• 极化性: 29.196983 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -0.7
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7