2-{[2-amino-6-(5-chloro-2-methoxypyridin-4-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 373296
• 分子式: C12H14ClN5O2
• 平均质量: 295.72486
• 单一同位素质量: 295.08360239
• SMILES: c1(nc(nc(c1)NCCO)N)c1c(cnc(c1)OC)Cl
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1cc(OC)ncc1Cl
• InChI: InChI=1S/C12H14ClN5O2/c1-20-11-4-7(8(13)6-16-11)9-5-10(15-2-3-19)18-12(14)17-9/h4-6,19H,2-3H2,1H3,(H3,14,15,17,18)
• InChIKey: MVJYDPODTNHDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(5-chloro-2-methoxypyridin-4-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-(5-chloro-2-methoxypyridin-4-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-amino-6-(5-chloro-2-methoxypyridin-4-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.553079
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.4494631
• LogD (pH = 7.4): 1.1116291
• Log P: 1.1329634
• 摩尔折射率: 78.3571 cm^3
• 极化性: 29.617176 Å^3
• 极化表面积: 106.18 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: 1.67
• LOG S: -2.78
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 5