N-(oxolan-3-ylmethyl)-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 580244
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(c2c(nc(nc2)NCC2COCC2)CC1)c1ccccc1
• Canonical SMILES: C1OCC(C1)CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C17H20N4O/c1-2-4-14(5-3-1)21-8-6-15-16(21)11-19-17(20-15)18-10-13-7-9-22-12-13/h1-5,11,13H,6-10,12H2,(H,18,19,20)
• InChIKey: CRHRMGKKYQGCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-ylmethyl)-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-(oxolan-3-ylmethyl)-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: 5-phenyl-N-(tetrahydrofuran-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.560629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9422417
• LogD (pH = 7.4): 1.953246
• Log P: 1.9533883
• 摩尔折射率: 87.5705 cm^3
• 极化性: 32.454197 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.14
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4