N-benzyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 689107
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N(Cc2ccccc2)CCC2=CCCCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1ccccc1)CCC1=CCCCC1
• InChI: InChI=1S/C21H25N3O2/c1-16-22-14-19(20(25)23-16)21(26)24(15-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h3,6-8,10-11,14H,2,4-5,9,12-13,15H2,1H3,(H,22,23,25)
• InChIKey: ITUZDWBADUNUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-benzyl-N-(2-cyclohex-1-en-1-ylethyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.936297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5160937
• LogD (pH = 7.4): 4.5159764
• Log P: 4.5160995
• 摩尔折射率: 104.3985 cm^3
• 极化性: 38.94275 Å^3
• 极化表面积: 66.32 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: 3.38
• LOG S: -4.65
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6