5-ethyl-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 462199
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(c(cnc1C)CC)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCc1cnc(nc1NCc1cccnc1Oc1ccc(nc1)C)C
• InChI: InChI=1S/C19H21N5O/c1-4-15-10-22-14(3)24-18(15)23-11-16-6-5-9-20-19(16)25-17-8-7-13(2)21-12-17/h5-10,12H,4,11H2,1-3H3,(H,22,23,24)
• InChIKey: FCCDLROGHPYTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.37974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.341571
• LogD (pH = 7.4): 3.1729598
• Log P: 3.198658
• 摩尔折射率: 98.9408 cm^3
• 极化性: 36.775505 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.14
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6