2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 544373
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C17H22N6O2/c1-11-14(17(25)21-12(2)20-11)8-16(24)22-13-4-3-7-23(10-13)15-9-18-5-6-19-15/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,22,24)(H,20,21,25)
• InChIKey: CPWKNXDYICPHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.217195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8361532
• LogD (pH = 7.4): -0.8417722
• Log P: -0.8359585
• 摩尔折射率: 94.2397 cm^3
• 极化性: 35.103436 Å^3
• 极化表面积: 99.58 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: 2
• Log P: 0.59
• LOG S: -2.2
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4