N-[3-(dimethylamino)propyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 541055
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)C)C
• InChI: InChI=1S/C21H25FN6O/c1-15-17(20(29)27(4)13-7-12-26(2)3)14-24-28(15)21-23-11-10-19(25-21)16-8-5-6-9-18(16)22/h5-6,8-11,14H,7,12-13H2,1-4H3
• InChIKey: SZISNQOXZSEKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N,5-dimethyl-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): -0.7574561
• LogD (pH = 7.4): 0.67399406
• Log P: 2.5662756
• 摩尔折射率: 112.9166 cm^3
• 极化性: 42.740597 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6