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

• ChemBase编号: 464006
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2ncnc(c2)OC)cccn1
• Canonical SMILES: COc1ncnc(c1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H21N5O/c1-24(13-15-7-4-3-5-8-15)19-16(9-6-10-20-19)12-21-17-11-18(25-2)23-14-22-17/h3-11,14H,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: ZWKIIEBJJBVHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-methoxypyrimidin-4-amine
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.892017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7120047
• LogD (pH = 7.4): 3.4626245
• Log P: 3.4875326
• 摩尔折射率: 101.8167 cm^3
• 极化性: 37.142006 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.87
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7