5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 585771
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)C)C
• InChI: InChI=1S/C21H26N6O2/c1-14-5-8-18(29-14)17-9-10-22-21(24-17)27-19(15-6-7-15)16(13-23-27)20(28)26(4)12-11-25(2)3/h5,8-10,13,15H,6-7,11-12H2,1-4H3
• InChIKey: OIQYUAXIHHYVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80750734
• LogD (pH = 7.4): 0.94781023
• Log P: 2.0471911
• 摩尔折射率: 112.5688 cm^3
• 极化性: 42.83765 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.58
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6