3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

• ChemBase编号: 524721
• 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)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C16H23N5O3/c1-11-7-12(2)21(16(23)17-11)6-5-15(22)20(3)9-13-8-14(10-24-4)19-18-13/h7-8H,5-6,9-10H2,1-4H3,(H,18,19)
• InChIKey: RKZQYUZTYCUYPD-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-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

理论计算性质

Provided by Chembridge

• LOG S: -2.41
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.62

JChem

• 摩尔折射率: 91.8931 cm^3
• 极化性: 33.989956 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.776049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7033085
• LogD (pH = 7.4): -0.70328844
• Log P: -0.70327014