N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 728385
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(C(N(C(=O)c2cnc(nc2)NC(C)C)C)C)c([nH]nc1C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C16H24N6O/c1-9(2)19-16-17-7-13(8-18-16)15(23)22(6)12(5)14-10(3)20-21-11(14)4/h7-9,12H,1-6H3,(H,20,21)(H,17,18,19)
• InChIKey: GSNJRTAHAFQWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0460483
• LogD (pH = 7.4): 1.0488033
• Log P: 1.0488386
• 摩尔折射率: 93.3613 cm^3
• 极化性: 33.503933 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.9
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5