N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 339427
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(N2CCCCCCC2)c(CNc2ncnc(c2)COC)cccn1
• Canonical SMILES: COCc1ncnc(c1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H27N5O/c1-25-14-17-12-18(23-15-22-17)21-13-16-8-7-9-20-19(16)24-10-5-3-2-4-6-11-24/h7-9,12,15H,2-6,10-11,13-14H2,1H3,(H,21,22,23)
• InChIKey: GLQRXWTYVJCBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.343927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.309737
• LogD (pH = 7.4): 2.9984043
• Log P: 3.0230253
• 摩尔折射率: 102.8163 cm^3
• 极化性: 37.87904 Å^3
• 极化表面积: 63.17 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: 2.79
• LOG S: -4.07
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6