2-tert-butyl-4-hydroxy-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 544767
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1c(c(C(=O)NCC2(N3CCOCC3)CCCCC2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H32N4O3/c1-19(2,3)18-21-13-15(17(26)23-18)16(25)22-14-20(7-5-4-6-8-20)24-9-11-27-12-10-24/h13H,4-12,14H2,1-3H3,(H,22,25)(H,21,23,26)
• InChIKey: AIXQLKIUYOKSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.888687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.074839
• LogD (pH = 7.4): 3.4140027
• Log P: 3.5503864
• 摩尔折射率: 105.316 cm^3
• 极化性: 40.3105 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.57
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5