N-[1-(cyclohex-1-en-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 549295
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(C1=CCCCC1)C)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H21N3O3/c1-10(11-7-5-4-6-8-11)16-14(20)12-9-13(19)18(3)15(21)17(12)2/h7,9-10H,4-6,8H2,1-3H3,(H,16,20)
• InChIKey: UHDKYHSPRYACMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.060073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8396533
• LogD (pH = 7.4): 0.8396536
• Log P: 0.8396536
• 摩尔折射率: 80.7237 cm^3
• 极化性: 30.078526 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.09
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 3