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

• ChemBase编号: 614238
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C20H23N5/c1-13-10-15(3)23-17(11-13)12-25(5)20-21-9-8-19(24-20)18-7-6-14(2)22-16(18)4/h6-11H,12H2,1-5H3
• InChIKey: OIVREWMKXIURNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.30266
• LogD (pH = 7.4): 3.1293583
• Log P: 3.147773
• 摩尔折射率: 100.4534 cm^3
• 极化性: 39.199955 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: 3.81
• LOG S: -3.58
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4