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

• ChemBase编号: 478736
• 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)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C19H21N5/c1-13-6-5-10-20-18(13)12-24(4)19-21-11-9-17(23-19)16-8-7-14(2)22-15(16)3/h5-11H,12H2,1-4H3
• InChIKey: OYKNUJOHOQCNQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4712532
• LogD (pH = 7.4): 3.0042422
• Log P: 3.016403
• 摩尔折射率: 95.8619 cm^3
• 极化性: 37.43479 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 3.35
• LOG S: -3.09
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4