6-(2-aminoethyl)-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-4-amine

• ChemBase编号: 701849
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1cc(ncn1)CCN)C
• Canonical SMILES: NCCc1ncnc(c1)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C16H26N6/c1-11(2)22-13(4)15(12(3)20-22)9-21(5)16-8-14(6-7-17)18-10-19-16/h8,10-11H,6-7,9,17H2,1-5H3
• InChIKey: WJINYTIAEPPZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5629634
• LogD (pH = 7.4): -0.6545112
• Log P: 1.4531375
• 摩尔折射率: 102.5396 cm^3
• 极化性: 33.85302 Å^3
• 极化表面积: 72.86 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.64
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6