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

• ChemBase编号: 638164
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1cccnc1)CCn1cccn1
• InChI: InChI=1S/C17H18N6O/c1-2-22(9-10-23-8-4-7-21-23)17(24)15-12-19-16(20-13-15)14-5-3-6-18-11-14/h3-8,11-13H,2,9-10H2,1H3
• InChIKey: AVDBAHFVKHYXET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89193255
• LogD (pH = 7.4): 0.9002725
• Log P: 0.90038
• 摩尔折射率: 112.5893 cm^3
• 极化性: 34.52765 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.07
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6