2-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 721240
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-21-12-16(18(25)22-13)19(26)23-17(15-6-4-3-5-7-15)8-10-24-11-9-20-14(24)2/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,23,26)(H,21,22,25)
• InChIKey: FXCWMCVTYDUZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.020981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6438957
• LogD (pH = 7.4): 0.114888735
• Log P: 0.2540688
• 摩尔折射率: 97.6723 cm^3
• 极化性: 37.254032 Å^3
• 极化表面积: 88.38 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: 0.16
• LOG S: -3.21
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6