N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 329576
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H20N4O/c1-13(14-6-3-2-4-7-14)22-18(23)16-11-20-17(21-12-16)15-8-5-9-19-10-15/h5-6,8-13H,2-4,7H2,1H3,(H,22,23)
• InChIKey: XCRURHHUJZNHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.213813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2951944
• LogD (pH = 7.4): 2.3034077
• Log P: 2.3035142
• 摩尔折射率: 100.8884 cm^3
• 极化性: 34.521595 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.75
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4