2-[4-methyl-6-({2-[(pyridin-3-yl)amino]ethyl}amino)pyrimidin-2-yl]phenol

• ChemBase编号: 538201
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nc(cc(n1)C)NCCNc1cnccc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCNc2cccnc2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O/c1-13-11-17(21-10-9-20-14-5-4-8-19-12-14)23-18(22-13)15-6-2-3-7-16(15)24/h2-8,11-12,20,24H,9-10H2,1H3,(H,21,22,23)
• InChIKey: MUKLVJUQEMCMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-({2-[(pyridin-3-yl)amino]ethyl}amino)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-(4-methyl-6-{[2-(pyridin-3-ylamino)ethyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[2-(pyridin-3-ylamino)ethyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3646126
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9755492
• LogD (pH = 7.4): 2.2436767
• Log P: 2.3915358
• 摩尔折射率: 107.339 cm^3
• 极化性: 35.841587 Å^3
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -1.47
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 6