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

• ChemBase编号: 467827
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-13-16(12-21-20(22-13)25(3)4)19(27)26(5)14(2)17-11-18(24-23-17)15-9-7-6-8-10-15/h6-12,14H,1-5H3,(H,23,24)
• InChIKey: ALJFXKAQHKZTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrimidine-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): 2.5110383
• LogD (pH = 7.4): 2.5119991
• Log P: 2.5120478
• 摩尔折射率: 107.8456 cm^3
• 极化性: 40.825817 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: 2.42
• LOG S: -3.92
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5