N-cyclohexyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 771081
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(=O)n(CC(=O)N(Cc2ncccc2)C2CCCCC2)cccn1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Cn1cccnc1=O
• InChI: InChI=1S/C18H22N4O2/c23-17(14-21-12-6-11-20-18(21)24)22(16-8-2-1-3-9-16)13-15-7-4-5-10-19-15/h4-7,10-12,16H,1-3,8-9,13-14H2
• InChIKey: GUNIQOCEIVNEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(2-oxopyrimidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(2-oxopyrimidin-1(2H)-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.14163
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0655326
• LogD (pH = 7.4): 1.0829782
• Log P: 1.0832056
• 摩尔折射率: 90.6234 cm^3
• 极化性: 34.82056 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.89
• LOG S: -1.04
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5