4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 537226
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(c1ncccc1C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1ncccc1C)C
• InChI: InChI=1S/C19H21N5/c1-12-6-5-10-20-18(12)15(4)23-19-21-11-9-17(24-19)16-8-7-13(2)22-14(16)3/h5-11,15H,1-4H3,(H,21,23,24)
• InChIKey: AMGBCNGJWKNMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.585375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.457234
• LogD (pH = 7.4): 2.9384508
• Log P: 2.9499013
• 摩尔折射率: 96.121 cm^3
• 极化性: 37.43476 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.54
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4