N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 553450
• 分子式: C22H21FN6
• 平均质量: 388.4407432
• 单一同位素质量: 388.18117292
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC(c2ccc(cc2)F)c2ccncc2)ncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)Nc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H21FN6/c1-14-20(15(2)29(3)28-14)19-10-13-25-22(26-19)27-21(17-8-11-24-12-9-17)16-4-6-18(23)7-5-16/h4-13,21H,1-3H3,(H,25,26,27)
• InChIKey: BYIHEQCNZMGEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.096607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.317684
• LogD (pH = 7.4): 3.4253092
• Log P: 3.4269097
• 摩尔折射率: 123.2258 cm^3
• 极化性: 42.49885 Å^3
• 极化表面积: 68.52 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: 2.3
• LOG S: -2.69
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5