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

• ChemBase编号: 595526
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(C(=O)N(CCn2nccc2)CC)c(nc(nc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C)CCn1cccn1
• InChI: InChI=1S/C13H17N5O2/c1-3-17(7-8-18-6-4-5-15-18)13(20)11-9-14-10(2)16-12(11)19/h4-6,9H,3,7-8H2,1-2H3,(H,14,16,19)
• InChIKey: GDVRRJUNXNKGED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.939597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2875942
• LogD (pH = 7.4): 1.2876085
• Log P: 1.2877321
• 摩尔折射率: 86.2539 cm^3
• 极化性: 27.573496 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.05
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5