N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 597879
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C15H22N6O/c1-5-16-15-17-7-13(8-18-15)14(22)19-11(3)9-21-12(4)6-10(2)20-21/h6-8,11H,5,9H2,1-4H3,(H,19,22)(H,16,17,18)
• InChIKey: MZGZPOQSEYRQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.803836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60645974
• LogD (pH = 7.4): 0.6094727
• Log P: 0.6095114
• 摩尔折射率: 98.7382 cm^3
• 极化性: 31.671642 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.02
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6