N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 845425
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2c(c(ncn2)C)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNc1ncnc(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N5/c1-15-16(2)23-14-24-19(15)22-12-18-10-7-11-21-20(18)25(3)13-17-8-5-4-6-9-17/h4-11,14H,12-13H2,1-3H3,(H,22,23,24)
• InChIKey: WDTKWXVHXOKIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5,6-dimethylpyrimidin-4-amine
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Log P: 3.6955378
• 摩尔折射率: 104.6727 cm^3
• 极化性: 38.162422 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
• Acid pKa: 19.500586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.482735
• LogD (pH = 7.4): 3.6588442

Provided by Chembridge

• Log P: 4.08
• LOG S: -5.12
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1