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

• ChemBase编号: 499303
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)c1cnc(nc1)c1cnccc1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H20N6O/c1-15(19-11-20(27-26-19)16-7-4-3-5-8-16)28(2)22(29)18-13-24-21(25-14-18)17-9-6-10-23-12-17/h3-15H,1-2H3,(H,26,27)
• InChIKey: MQBWAVUNESPZNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.653953
• LogD (pH = 7.4): 2.6621685
• Log P: 2.6623106
• 摩尔折射率: 122.1337 cm^3
• 极化性: 43.640713 Å^3
• 极化表面积: 87.66 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: 1.59
• LOG S: -3.36
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5