2-cyclohexyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 390675
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(onc(c1)C)C1N(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H26N4O/c1-14-10-18(24-22-14)17-8-5-9-23(17)13-15-11-20-19(21-12-15)16-6-3-2-4-7-16/h10-12,16-17H,2-9,13H2,1H3
• InChIKey: UNARJEZZWJPGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4518819
• LogD (pH = 7.4): 2.9481008
• Log P: 3.1638057
• 摩尔折射率: 94.8264 cm^3
• 极化性: 36.118122 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.06
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4