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

• ChemBase编号: 602549
• 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)ccnc1NCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H27N5/c1-14-5-4-11-24(13-14)12-10-21-19-20-9-8-18(23-19)17-7-6-15(2)22-16(17)3/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,21,23)
• InChIKey: ZSHZRPRJAUWARM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.162066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1177981
• LogD (pH = 7.4): 0.98877203
• Log P: 2.5134268
• 摩尔折射率: 99.2851 cm^3
• 极化性: 38.828274 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: 3.51
• LOG S: -3.56
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5