N-[1-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 411527
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H21N3O2/c1-10(11-5-3-2-4-6-11)18-15(20)13-9-17-14(12-7-8-12)19-16(13)21/h5,9-10,12H,2-4,6-8H2,1H3,(H,18,20)(H,17,19,21)
• InChIKey: XJYIQJCNQJJNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4777809
• LogD (pH = 7.4): 1.4671962
• Log P: 1.4779214
• 摩尔折射率: 80.4789 cm^3
• 极化性: 30.683037 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.38
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4