2-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 689420
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: C(=O)(c1cnc(nc1)CC)N(CCCc1cn(nc1)C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C15H21N5O/c1-4-14-16-9-13(10-17-14)15(21)19(2)7-5-6-12-8-18-20(3)11-12/h8-11H,4-7H2,1-3H3
• InChIKey: DDLRZXZVCCPQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2155294
• LogD (pH = 7.4): 1.2156441
• Log P: 1.2156456
• 摩尔折射率: 93.7174 cm^3
• 极化性: 30.521208 Å^3
• 极化表面积: 63.91 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: 0
• Log P: -0.19
• LOG S: -2.44
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6