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

• ChemBase编号: 400925
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2nc(ncc2)C)cccn1
• Canonical SMILES: Cc1nccc(n1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H21N5/c1-15-20-12-10-18(23-15)22-13-17-9-6-11-21-19(17)24(2)14-16-7-4-3-5-8-16/h3-12H,13-14H2,1-2H3,(H,20,22,23)
• InChIKey: PPDCSHPJVBBXOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.96846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1558006
• LogD (pH = 7.4): 3.7195349
• Log P: 3.7844045
• 摩尔折射率: 99.6644 cm^3
• 极化性: 36.396957 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.47
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6