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

• ChemBase编号: 775336
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2ncnc(c2)COC)cccn1
• Canonical SMILES: COCc1ncnc(c1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-25(13-16-7-4-3-5-8-16)20-17(9-6-10-21-20)12-22-19-11-18(14-26-2)23-15-24-19/h3-11,15H,12-14H2,1-2H3,(H,22,23,24)
• InChIKey: WCBHRQXTQLUTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-({2-[benzyl(methyl)amino]pyridin-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): 2.3041048
• LogD (pH = 7.4): 2.984104
• Log P: 3.007995
• 摩尔折射率: 106.0849 cm^3
• 极化性: 38.99362 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8