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

• ChemBase编号: 435668
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-16-21(17(2)28(26-16)19-8-5-4-6-9-19)20-12-14-24-22(25-20)23-13-11-18-10-7-15-27(18)3/h4-6,8-9,12,14,18H,7,10-11,13,15H2,1-3H3,(H,23,24,25)
• InChIKey: CHSOGJQKYLFBPQ-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-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.658212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10720512
• LogD (pH = 7.4): 1.3660722
• Log P: 3.1952941
• 摩尔折射率: 115.8249 cm^3
• 极化性: 44.98393 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6