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

• ChemBase编号: 751520
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C18H20N6O/c1-23(9-8-14-10-21-24(2)13-14)17(25)15-11-19-18(20-12-15)22-16-6-4-3-5-7-16/h3-7,10-13H,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: CLAXBIYCTJFNQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.814801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9073268
• LogD (pH = 7.4): 1.9074311
• Log P: 1.9074341
• 摩尔折射率: 108.2973 cm^3
• 极化性: 35.79757 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.28
• LOG S: -3.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6