3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}piperidin-2-one

• ChemBase编号: 841160
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C16H19N5O/c1-10-5-6-12(11(2)19-10)13-7-9-18-16(20-13)21-14-4-3-8-17-15(14)22/h5-7,9,14H,3-4,8H2,1-2H3,(H,17,22)(H,18,20,21)
• InChIKey: BJBFBVVQJFFGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}piperidin-2-one
• IUPAC传统名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}piperidin-2-one
• 别名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.975126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30275878
• LogD (pH = 7.4): 0.78049654
• Log P: 0.79191375
• 摩尔折射率: 84.7422 cm^3
• 极化性: 32.945538 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.74
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3