4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 664841
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14-9-10-18(27-14)13-23-21-22-12-11-19(24-21)20-15(2)25-26(16(20)3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,22,23,24)
• InChIKey: JIMCWUOLDPDRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-methylfuran-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-furyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.714395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6329732
• LogD (pH = 7.4): 3.6353755
• Log P: 3.6354065
• 摩尔折射率: 107.8824 cm^3
• 极化性: 41.322838 Å^3
• 极化表面积: 68.77 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: 3.92
• LOG S: -5.17
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5