4-(2,6-dimethylpyridin-3-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 583063
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C20H29N5/c1-5-25-12-6-7-17(14-25)13-24(4)20-21-11-10-19(23-20)18-9-8-15(2)22-16(18)3/h8-11,17H,5-7,12-14H2,1-4H3
• InChIKey: AJJBQAGTOBRIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1-ethylpiperidin-3-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): -0.9231692
• LogD (pH = 7.4): 1.1069393
• Log P: 2.8004806
• 摩尔折射率: 103.8061 cm^3
• 极化性: 40.674114 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.05
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5