3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 318925
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(nc2c(c1NCC(Cc1cscc1)CO)CNC2)c1cnccc1
• Canonical SMILES: OCC(Cc1cscc1)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H21N5OS/c25-11-14(6-13-3-5-26-12-13)7-22-19-16-9-21-10-17(16)23-18(24-19)15-2-1-4-20-8-15/h1-5,8,12,14,21,25H,6-7,9-11H2,(H,22,23,24)
• InChIKey: GLHKPXVMMRPFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-[(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]-2-(3-thienylmethyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.419971
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.16881205
• LogD (pH = 7.4): 1.5229772
• Log P: 1.9655268
• 摩尔折射率: 115.1401 cm^3
• 极化性: 39.675224 Å^3
• 极化表面积: 82.96 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: 5
• 质子供体: 3
• Log P: 0.05
• LOG S: -0.91
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 7