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

• ChemBase编号: 691241
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1CNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H27N5/c1-4-24-12-6-5-7-16(24)13-21-19-20-11-10-18(23-19)17-9-8-14(2)22-15(17)3/h8-11,16H,4-7,12-13H2,1-3H3,(H,20,21,23)
• InChIKey: ARSVLHNQYVWRLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0487753
• LogD (pH = 7.4): 1.069867
• Log P: 2.565029
• 摩尔折射率: 99.2323 cm^3
• 极化性: 38.82827 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.14
• LOG S: -3.25
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5