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

• ChemBase编号: 712735
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: n1c(nc(cc1N(CCO)C)C)c1cnccc1
• Canonical SMILES: OCCN(c1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C13H16N4O/c1-10-8-12(17(2)6-7-18)16-13(15-10)11-4-3-5-14-9-11/h3-5,8-9,18H,6-7H2,1-2H3
• InChIKey: IFBDPWVNFWMXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 26.959906 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.577176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0297592
• LogD (pH = 7.4): 1.4912107
• Log P: 1.5018573
• 摩尔折射率: 81.6024 cm^3

Provided by Chembridge

• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.9