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

• ChemBase编号: 715281
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CCn1c(=O)nc(cc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H25N5O2/c1-14-6-5-7-18(10-14)13-26-19(12-16(3)24-26)23-20(27)8-9-25-17(4)11-15(2)22-21(25)28/h5-7,10-12H,8-9,13H2,1-4H3,(H,23,27)
• InChIKey: CRBWFRJZNGQPPU-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-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.474167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0705447
• LogD (pH = 7.4): 2.0711234
• Log P: 2.0711312
• 摩尔折射率: 121.7344 cm^3
• 极化性: 40.759346 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 2.42
• LOG S: -4.03
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6