5-ethyl-2-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 567532
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(cn(nc1)C)C(Nc1nc(ncc1CC)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1nc(C)ncc1CC
• InChI: InChI=1S/C14H21N5/c1-5-11-7-15-10(3)17-14(11)18-13(6-2)12-8-16-19(4)9-12/h7-9,13H,5-6H2,1-4H3,(H,15,17,18)
• InChIKey: WBBMDGURSKGCAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.594336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9366014
• LogD (pH = 7.4): 2.6077218
• Log P: 2.630028
• 摩尔折射率: 89.955 cm^3
• 极化性: 28.727663 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.17
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5