N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 763247
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(CC1)CCOC)c1ccncc1
• Canonical SMILES: COCCN1CCC(C1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H25N7O/c1-25-19-16(12-22-25)18(23-17(24-19)15-3-6-20-7-4-15)21-11-14-5-8-26(13-14)9-10-27-2/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3,(H,21,23,24)
• InChIKey: BQVVYKKNXQQEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.028564
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2059824
• LogD (pH = 7.4): -0.58175576
• Log P: 1.1076678
• 摩尔折射率: 128.2803 cm^3
• 极化性: 40.691017 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.12
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7