1-{4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 771276
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCN(C(=O)C)CCC1)c(nn2C)C
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-13-16-18(24(3)23-13)21-17(15-7-4-5-8-20-15)22-19(16)26-10-6-9-25(11-12-26)14(2)27/h4-5,7-8H,6,9-12H2,1-3H3
• InChIKey: BETCCDGFTREQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 4-(4-acetyl-1,4-diazepan-1-yl)-1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5854532
• LogD (pH = 7.4): 1.5863035
• Log P: 1.5863143
• 摩尔折射率: 125.3085 cm^3
• 极化性: 39.610954 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.22
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2