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

• ChemBase编号: 837545
• 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(CNc2nc(cc(n2)C)C)cccn1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H23N5/c1-15-12-16(2)24-20(23-15)22-13-18-10-7-11-21-19(18)25(3)14-17-8-5-4-6-9-17/h4-12H,13-14H2,1-3H3,(H,22,23,24)
• InChIKey: ODGJGZOEDPIYAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.812003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5526502
• LogD (pH = 7.4): 3.3717515
• Log P: 3.3978152
• 摩尔折射率: 103.8555 cm^3
• 极化性: 38.164932 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: 4.0
• LOG S: -5.05
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6