2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 728711
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(CC(=O)N2CC(C(=O)c3ncccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H23N5O2/c1-12-15(13(2)23-19(20)22-12)10-17(25)24-9-5-6-14(11-24)18(26)16-7-3-4-8-21-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H2,20,22,23)
• InChIKey: PNMAXKMTYPZSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.274445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42017266
• LogD (pH = 7.4): 0.5892734
• Log P: 0.5919287
• 摩尔折射率: 98.991 cm^3
• 极化性: 37.18721 Å^3
• 极化表面积: 102.07 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: 1.05
• LOG S: -2.67
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 4