3-(3-hydroxy-3-methylbutyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}benzamide

• ChemBase编号: 759979
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-11-16(24)23-18(22-13)21-10-9-20-17(25)15-6-4-5-14(12-15)7-8-19(2,3)26/h4-6,11-12,26H,7-10H2,1-3H3,(H,20,25)(H2,21,22,23,24)
• InChIKey: YPNSGQZAVWOODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.101986
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.2048055
• LogD (pH = 7.4): 1.2253067
• Log P: 1.2332883
• 摩尔折射率: 102.0352 cm^3
• 极化性: 37.92044 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.79
• LOG S: -2.49
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 8