5-ethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 515405
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(CNc2ncc(cn2)CC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CCc1cnc(nc1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H20N4O/c1-3-15-11-21-19(22-12-15)23-13-16-8-6-10-20-18(16)24-17-9-5-4-7-14(17)2/h4-12H,3,13H2,1-2H3,(H,21,22,23)
• InChIKey: RPFINRCYFRODLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.272331
• LogD (pH = 7.4): 4.2742324
• Log P: 4.274256
• 摩尔折射率: 96.5555 cm^3
• 极化性: 35.916775 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 3.62
• LOG S: -4.63
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6