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

• ChemBase编号: 316157
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O2/c1-24(12-19(13-25)4-7-26-8-5-19)18-15-10-21-11-16(15)22-17(23-18)14-3-2-6-20-9-14/h2-3,6,9,21,25H,4-5,7-8,10-13H2,1H3
• InChIKey: TVDFTSGAZUIZPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062668
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1781774
• LogD (pH = 7.4): 0.5115708
• Log P: 0.94982684
• 摩尔折射率: 111.4653 cm^3
• 极化性: 38.844723 Å^3
• 极化表面积: 83.4 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: 2
• Log P: -0.49
• LOG S: -0.36
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 5