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

• ChemBase编号: 627607
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(CNc2ncnc(c2)COC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: COCc1ncnc(c1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-5-6-16(10-20-13)25-18-14(4-3-7-19-18)9-21-17-8-15(11-24-2)22-12-23-17/h3-8,10,12H,9,11H2,1-2H3,(H,21,22,23)
• InChIKey: VJCULJAXNTVDTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.27526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4373771
• LogD (pH = 7.4): 1.5872194
• Log P: 1.5894629
• 摩尔折射率: 95.7191 cm^3
• 极化性: 35.782146 Å^3
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.84
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 7