N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 573317
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)NCC(N2CCOCC2)(C)C)cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(=O)NCC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)14-17-9-13(10-18-14)15(21)19-11-16(3,4)20-5-7-22-8-6-20/h9-10,12H,5-8,11H2,1-4H3,(H,19,21)
• InChIKey: URLLMQGXKLBTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-(2-methyl-2-morpholin-4-ylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.158958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09455832
• LogD (pH = 7.4): 0.9877477
• Log P: 1.0273248
• 摩尔折射率: 86.6738 cm^3
• 极化性: 33.05539 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.69
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5