3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]propanamide

• ChemBase编号: 859786
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H23N5O2/c1-10-7-13(4)21(16(23)18-10)6-5-15(22)17-11(2)8-14-9-12(3)19-20-14/h7,9,11H,5-6,8H2,1-4H3,(H,17,22)(H,19,20)
• InChIKey: VYKOYARGLGLUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.794703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2776155
• LogD (pH = 7.4): -0.27630663
• Log P: -0.2762899
• 摩尔折射率: 89.8272 cm^3
• 极化性: 33.19546 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.77
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6