N-(cyclohex-1-en-1-ylmethyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 380143
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCC1=CCCCC1)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCC1=CCCCC1
• InChI: InChI=1S/C16H23N3O2/c1-11-14(12(2)19-16(21)18-11)8-9-15(20)17-10-13-6-4-3-5-7-13/h6H,3-5,7-10H2,1-2H3,(H,17,20)(H,18,19,21)
• InChIKey: MCHIGLHKINBFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.360387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9733976
• LogD (pH = 7.4): 1.9734038
• Log P: 1.9734044
• 摩尔折射率: 82.9777 cm^3
• 极化性: 31.335608 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.73
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5