2-amino-6-(2-methylpropyl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 832071
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(nc(cc1C(=O)NCC(N1CCCCC1)c1ccccc1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCC(c1ccccc1)N1CCCCC1)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)13-18-14-19(26-22(23)25-18)21(28)24-15-20(17-9-5-3-6-10-17)27-11-7-4-8-12-27/h3,5-6,9-10,14,16,20H,4,7-8,11-13,15H2,1-2H3,(H,24,28)(H2,23,25,26)
• InChIKey: ATKVCDVTSYBFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylpropyl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-(2-methylpropyl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-(2-phenyl-2-piperidin-1-ylethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.121225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97351575
• LogD (pH = 7.4): 2.7477248
• Log P: 3.5765069
• 摩尔折射率: 113.7837 cm^3
• 极化性: 43.08753 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.08
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7