N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 475787
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12c(c(nc(n1)C)NCC1c3c(CCO1)cccc3)cnn2C
• Canonical SMILES: Cc1nc(NCC2OCCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N5O/c1-11-20-16(14-9-19-22(2)17(14)21-11)18-10-15-13-6-4-3-5-12(13)7-8-23-15/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,20,21)
• InChIKey: MSTALCKXEGYYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.527103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0212204
• LogD (pH = 7.4): 2.2256577
• Log P: 2.229008
• 摩尔折射率: 101.6736 cm^3
• 极化性: 33.691788 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.77
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3