N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 694652
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H22N6O/c1-5-16-15-17-8-12(9-18-15)14(22)21(4)7-6-13-10(2)19-20-11(13)3/h8-9H,5-7H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: VNOQLYBASVWWOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50086933
• LogD (pH = 7.4): 0.5043058
• Log P: 0.50434977
• 摩尔折射率: 89.2787 cm^3
• 极化性: 31.670261 Å^3
• 极化表面积: 86.8 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: 0.18
• LOG S: -2.87
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6