3-[methyl({2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl})amino]propane-1,2-diol

• ChemBase编号: 671174
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(N(Cc2ccc(n3nccc3)cc2)C)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N(Cc1ccc(cc1)n1cccn1)C)C)O
• InChI: InChI=1S/C19H24N6O2/c1-23(13-17(27)14-26)18-8-10-20-19(22-18)24(2)12-15-4-6-16(7-5-15)25-11-3-9-21-25/h3-11,17,26-27H,12-14H2,1-2H3
• InChIKey: AWSBOXMYDKHCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({2-[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl})amino]propane-1,2-diol
• 别名: 3-[methyl(2-{methyl[4-(1H-pyrazol-1-yl)benzyl]amino}-4-pyrimidinyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.98491
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.87011695
• LogD (pH = 7.4): 1.9105613
• Log P: 2.0289214
• 摩尔折射率: 107.0681 cm^3
• 极化性: 39.770447 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8