2-ethyl-6-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 841835
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c(cc(nc1CC)C)NCCCc1cn(nc1)C
• Canonical SMILES: CCc1nc(NCCCc2cnn(c2)C)cc(n1)C
• InChI: InChI=1S/C14H21N5/c1-4-13-17-11(2)8-14(18-13)15-7-5-6-12-9-16-19(3)10-12/h8-10H,4-7H2,1-3H3,(H,15,17,18)
• InChIKey: HLOICMROVVMABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 2-ethyl-6-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]pyrimidin-4-amine
• 别名: 2-ethyl-6-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9317989
• LogD (pH = 7.4): 2.2173622
• Log P: 2.350515
• 摩尔折射率: 89.9444 cm^3
• 极化性: 28.653028 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.13
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6