{1-[({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]cyclobutyl}methanol

• ChemBase编号: 755057
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nccc(n1)c1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H23N5O/c1-15-4-2-5-17(10-15)25-12-16(11-23-25)18-6-9-21-19(24-18)22-13-20(14-26)7-3-8-20/h2,4-6,9-12,26H,3,7-8,13-14H2,1H3,(H,21,22,24)
• InChIKey: YMWSAJLLSYIGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]cyclobutyl}methanol
• IUPAC传统名: {1-[({4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]cyclobutyl}methanol
• 别名: {1-[({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)methyl]cyclobutyl}methanol

理论计算性质

JChem

• Acid pKa: 14.888648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.153699
• LogD (pH = 7.4): 3.155962
• Log P: 3.1559908
• 摩尔折射率: 103.745 cm^3
• 极化性: 40.439632 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 3.95
• LOG S: -5.12
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6