N-(butan-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 714244
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(Cc1cnccc1)C(CC)C)C)O
• Canonical SMILES: CCC(N(C(=O)CCc1c(C)nc(nc1C)O)Cc1cccnc1)C
• InChI: InChI=1S/C19H26N4O2/c1-5-13(2)23(12-16-7-6-10-20-11-16)18(24)9-8-17-14(3)21-19(25)22-15(17)4/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,21,22,25)
• InChIKey: VZJDTTRXQNYDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)propanamide
• 别名: N-(sec-butyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1408584
• LogD (pH = 7.4): 2.212119
• Log P: 2.213129
• 摩尔折射率: 97.5035 cm^3
• 极化性: 37.312202 Å^3
• 极化表面积: 79.21 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: 2.0
• LOG S: -2.1
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7