3-[methyl({2-methylpyrido[2,3-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol

• ChemBase编号: 505228
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(nc(n1)C)nccc2)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1nc2ncccc2c(n1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C18H20N4O/c1-13-20-17-15(9-6-11-19-17)18(21-13)22(2)12-10-16(23)14-7-4-3-5-8-14/h3-9,11,16,23H,10,12H2,1-2H3
• InChIKey: APXHIGYYASBOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-methylpyrido[2,3-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[methyl({2-methylpyrido[2,3-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol
• 别名: 3-[methyl(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0928392
• LogD (pH = 7.4): 3.0928917
• Log P: 3.0928924
• 摩尔折射率: 93.0234 cm^3
• 极化性: 34.96788 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.99
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5