2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 651081
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(cc(nc1C)CN)NCC(c1cnccc1)O
• Canonical SMILES: NCc1cc(NCC(c2cccnc2)O)nc(n1)C
• InChI: InChI=1S/C13H17N5O/c1-9-17-11(6-14)5-13(18-9)16-8-12(19)10-3-2-4-15-7-10/h2-5,7,12,19H,6,8,14H2,1H3,(H,16,17,18)
• InChIKey: SPYPBJFNXYQTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethanol
• 别名: 2-{[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.852722
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9506109
• LogD (pH = 7.4): -1.2104123
• Log P: -0.110215515
• 摩尔折射率: 74.2234 cm^3
• 极化性: 27.799574 Å^3
• 极化表面积: 96.95 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: 5
• 质子供体: 3
• Log P: -0.83
• LOG S: 0.59
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5