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

• ChemBase编号: 520399
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(cn(nc1)C)c1nc(N(CC2(CO)CCC2)C)ncc1
• Canonical SMILES: OCC1(CCC1)CN(c1nccc(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C15H21N5O/c1-19(10-15(11-21)5-3-6-15)14-16-7-4-13(18-14)12-8-17-20(2)9-12/h4,7-9,21H,3,5-6,10-11H2,1-2H3
• InChIKey: AHSFIQHPKPSMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6181631
• LogD (pH = 7.4): 1.619855
• Log P: 1.6198767
• 摩尔折射率: 93.4803 cm^3
• 极化性: 31.983566 Å^3
• 极化表面积: 67.07 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: 1.62
• LOG S: -2.68
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5