N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 745085
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1ncc(c2nc(nc(c2)C)N(C)C)c1
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)c1cnn(c1)CC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C19H24N8O/c1-12-7-15(22-19(21-12)25(2)3)14-9-20-27(10-14)11-18(28)23-17-8-16(13-5-6-13)24-26(17)4/h7-10,13H,5-6,11H2,1-4H3,(H,23,28)
• InChIKey: QKJWGKWOAYCMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-{4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]pyrazol-1-yl}acetamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.0561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.759361
• LogD (pH = 7.4): 1.7693443
• Log P: 1.7694739
• 摩尔折射率: 129.8653 cm^3
• 极化性: 40.65489 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.43
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6