2,6-dimethyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyrimidine-4-carboxamide

• ChemBase编号: 400421
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cc(C)nc(n1)C)C)CC
• InChI: InChI=1S/C16H23N5O/c1-6-13(7-2)21-15(10(3)9-17-21)20-16(22)14-8-11(4)18-12(5)19-14/h8-9,13H,6-7H2,1-5H3,(H,20,22)
• InChIKey: HEQJNHOHKSYJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]pyrimidine-4-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5354395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7664483
• LogD (pH = 7.4): 2.7665083
• Log P: 2.7665124
• 摩尔折射率: 98.513 cm^3
• 极化性: 32.394047 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.14
• LOG S: -3.23
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5