N-methyl-5-({[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide

• ChemBase编号: 366819
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(nc2c(c1NCc1oc(C(=O)NC)cc1)CNC2)c1cnccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C18H18N6O2/c1-19-18(25)15-5-4-12(26-15)8-22-17-13-9-21-10-14(13)23-16(24-17)11-3-2-6-20-7-11/h2-7,21H,8-10H2,1H3,(H,19,25)(H,22,23,24)
• InChIKey: DMBQZKUEVNQMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide
• 别名: N-methyl-5-({[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.805783
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6739452
• LogD (pH = 7.4): 0.017171929
• Log P: 0.4583303
• 摩尔折射率: 108.6203 cm^3
• 极化性: 36.52119 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.16
• LOG S: -2.07
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5