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

• ChemBase编号: 530372
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H23N5O3/c1-11-9-12(2)21(16(23)18-11)8-6-15(22)19-13(10-24-4)14-5-7-17-20(14)3/h5,7,9,13H,6,8,10H2,1-4H3,(H,19,22)
• InChIKey: CEHSIPXGEQTODW-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-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.758691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74782807
• LogD (pH = 7.4): -0.74773014
• Log P: -0.7477272
• 摩尔折射率: 101.8812 cm^3
• 极化性: 33.91614 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.42
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7