1-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 778255
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC1(CC1)CN1CCOCC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1(CC1)CN1CCOCC1)c1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-26-19-16(12-23-26)18(24-17(25-19)15-3-2-6-21-11-15)22-13-20(4-5-20)14-27-7-9-28-10-8-27/h2-3,6,11-12H,4-5,7-10,13-14H2,1H3,(H,22,24,25)
• InChIKey: ITQATZHLFNAFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-{[1-(4-morpholinylmethyl)cyclopropyl]methyl}-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.790249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19395576
• LogD (pH = 7.4): 1.2736957
• Log P: 1.4664028
• 摩尔折射率: 130.5836 cm^3
• 极化性: 41.805878 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.37
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6