N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 705386
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1cc2c(OC(C2)(C)C)cc1)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NCc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C18H21N5O/c1-11-15-16(20-10-21-17(15)23(4)22-11)19-9-12-5-6-14-13(7-12)8-18(2,3)24-14/h5-7,10H,8-9H2,1-4H3,(H,19,20,21)
• InChIKey: QZARVWIZDFFSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.5175651
• LogD (pH = 7.4): 2.3323936
• Log P: 2.3663833
• 摩尔折射率: 106.4472 cm^3
• 极化性: 35.51732 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
• Acid pKa: 17.4205
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 3.19
• LOG S: -4.28
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4