N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 709035
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C18H22N8O/c1-12(18-25-21-11-26(18)6-7-27-2)22-17-14-9-20-10-15(14)23-16(24-17)13-4-3-5-19-8-13/h3-5,8,11-12,20H,6-7,9-10H2,1-2H3,(H,22,23,24)
• InChIKey: PIMOWROVZGYFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.492296
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.0773675
• LogD (pH = 7.4): -0.38655102
• Log P: 0.053780306
• 摩尔折射率: 115.3089 cm^3
• 极化性: 38.884247 Å^3
• 极化表面积: 102.67 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: 7
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.01
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 7