3-[methyl({2-[methyl(quinolin-5-ylmethyl)amino]pyrimidin-4-yl})amino]propane-1,2-diol

• ChemBase编号: 358501
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(N(Cc2c3c(nccc3)ccc2)C)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N(Cc1cccc2c1cccn2)C)C)O
• InChI: InChI=1S/C19H23N5O2/c1-23(12-15(26)13-25)18-8-10-21-19(22-18)24(2)11-14-5-3-7-17-16(14)6-4-9-20-17/h3-10,15,25-26H,11-13H2,1-2H3
• InChIKey: FIJVXNUBHIMVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-[methyl(quinolin-5-ylmethyl)amino]pyrimidin-4-yl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({2-[methyl(quinolin-5-ylmethyl)amino]pyrimidin-4-yl})amino]propane-1,2-diol
• 别名: 3-(methyl{2-[methyl(5-quinolinylmethyl)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): 0.92404246
• LogD (pH = 7.4): 1.9822199
• Log P: 2.1007576
• 摩尔折射率: 102.6277 cm^3
• 极化性: 39.304462 Å^3
• 极化表面积: 85.61 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.53
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7