1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 453307
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(c(nc(n1)c1ccncc1)N1CCC(=O)NCC1C)c(nn2C)C
• Canonical SMILES: O=C1NCC(N(CC1)c1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C18H21N7O/c1-11-10-20-14(26)6-9-25(11)18-15-12(2)23-24(3)17(15)21-16(22-18)13-4-7-19-8-5-13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,26)
• InChIKey: SZIBGELHJBPZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.172806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.366527
• LogD (pH = 7.4): 1.3811406
• Log P: 1.3813298
• 摩尔折射率: 120.4465 cm^3
• 极化性: 37.76131 Å^3
• 极化表面积: 88.83 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: 1
• Log P: -0.84
• LOG S: -2.35
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2