2-(dimethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 774342
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2ccccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-13-16(11-20-19(21-13)24(2)3)18(26)25(4)12-15-10-17(23-22-15)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3,(H,22,23)
• InChIKey: HQJRTYBSXPFBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N,4-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.114546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2465637
• LogD (pH = 7.4): 2.247648
• Log P: 2.2476618
• 摩尔折射率: 103.5019 cm^3
• 极化性: 38.99006 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.52
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5