[1-({[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)cyclobutyl]methanol

• ChemBase编号: 690841
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(ncnn1C)c1nc(ncc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C13H18N6O/c1-19-11(16-9-17-19)10-3-6-14-12(18-10)15-7-13(8-20)4-2-5-13/h3,6,9,20H,2,4-5,7-8H2,1H3,(H,14,15,18)
• InChIKey: ZWXONEPAASXMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)cyclobutyl]methanol
• IUPAC传统名: [1-({[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino}methyl)cyclobutyl]methanol
• 别名: [1-({[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)cyclobutyl]methanol

理论计算性质

JChem

• Acid pKa: 14.798373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6750179
• LogD (pH = 7.4): 0.6756284
• Log P: 0.67563623
• 摩尔折射率: 98.385 cm^3
• 极化性: 28.606249 Å^3
• 极化表面积: 88.75 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.14
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5