N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 674754
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(ncc(c1C)C(NC(=O)Cn1nccc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)Cn1cccn1
• InChI: InChI=1S/C17H18N6O/c1-12(21-16(24)11-23-9-3-6-20-23)15-10-19-17(22-13(15)2)14-4-7-18-8-5-14/h3-10,12H,11H2,1-2H3,(H,21,24)
• InChIKey: KROZXLAMBDMFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.295073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8090999
• LogD (pH = 7.4): 0.8119025
• Log P: 0.81193894
• 摩尔折射率: 111.3063 cm^3
• 极化性: 34.655064 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.87
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5