N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 793984
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: C(=O)(NC1CN2CCC1CC2)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(=O)NC1CN2CCC1CC2)C
• InChI: InChI=1S/C15H22N4O/c1-10(2)14-16-7-12(8-17-14)15(20)18-13-9-19-5-3-11(13)4-6-19/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,18,20)
• InChIKey: ROSBPZMDJUBNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-isopropylpyrimidine-5-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-2-isopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.269613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0532244
• LogD (pH = 7.4): 0.64812446
• Log P: 1.1032461
• 摩尔折射率: 78.4935 cm^3
• 极化性: 29.786299 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3