2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-1-phenylethan-1-ol

• ChemBase编号: 724370
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(cc(nc1C)CN)NCC(c1ccccc1)O
• Canonical SMILES: NCc1cc(NCC(c2ccccc2)O)nc(n1)C
• InChI: InChI=1S/C14H18N4O/c1-10-17-12(8-15)7-14(18-10)16-9-13(19)11-5-3-2-4-6-11/h2-7,13,19H,8-9,15H2,1H3,(H,16,17,18)
• InChIKey: XJEOGOGECMSSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-1-phenylethan-1-ol
• IUPAC传统名: 2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-1-phenylethanol
• 别名: 2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.104101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6600262
• LogD (pH = 7.4): 0.02412963
• Log P: 1.1235516
• 摩尔折射率: 76.3803 cm^3
• 极化性: 28.69457 Å^3
• 极化表面积: 84.06 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: 3
• Log P: 0.66
• LOG S: -0.64
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5