2-[4-methyl-6-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amino)pyrimidin-2-yl]phenol

• ChemBase编号: 645160
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(cc(n1)C)NCc1nn2c(c1)CNCCC2)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2nn3c(c2)CNCCC3)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H22N6O/c1-13-9-18(23-19(22-13)16-5-2-3-6-17(16)26)21-11-14-10-15-12-20-7-4-8-25(15)24-14/h2-3,5-6,9-10,20,26H,4,7-8,11-12H2,1H3,(H,21,22,23)
• InChIKey: NNRSZQGSDLXDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amino)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amino)pyrimidin-2-yl]phenol
• 别名: 2-{4-methyl-6-[(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amino]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3319497
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0630133
• LogD (pH = 7.4): 0.6568802
• Log P: 0.7860119
• 摩尔折射率: 124.2288 cm^3
• 极化性: 38.640495 Å^3
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.44
• LOG S: -1.4
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 4