4-(2,6-dimethylpyridin-3-yl)-N-[1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-amine

• ChemBase编号: 639003
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)c2occc2)CC(Nc2nc(c3c(nc(cc3)C)C)ccn2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C21H23N5O2/c1-14-7-8-17(15(2)23-14)18-9-10-22-21(25-18)24-16-5-3-11-26(13-16)20(27)19-6-4-12-28-19/h4,6-10,12,16H,3,5,11,13H2,1-2H3,(H,22,24,25)
• InChIKey: OOCAWCCOLWNDLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4148427
• LogD (pH = 7.4): 1.8935486
• Log P: 1.9049677
• 摩尔折射率: 107.2153 cm^3
• 极化性: 41.035717 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.94
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4