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

• ChemBase编号: 829857
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(nc2c1CNC2)C1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-23(12-19(13-24)6-8-25-9-7-19)18-15-10-20-11-16(15)21-17(22-18)14-4-2-3-5-14/h14,20,24H,2-13H2,1H3
• InChIKey: BBGYUACGDGBISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0030969991
• LogD (pH = 7.4): 1.5942602
• Log P: 1.8959299
• 摩尔折射率: 99.4367 cm^3
• 极化性: 37.870056 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.16
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5