1-(oxolane-2-carbonyl)-4-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazine

• ChemBase编号: 452856
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(c2c(nc(N3CCN(C(=O)C4OCCC4)CC3)nc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc2c(n1)CCN2c1ccccc1)C1CCCO1
• InChI: InChI=1S/C21H25N5O2/c27-20(19-7-4-14-28-19)24-10-12-25(13-11-24)21-22-15-18-17(23-21)8-9-26(18)16-5-2-1-3-6-16/h1-3,5-6,15,19H,4,7-14H2
• InChIKey: CGMUVSCWXKISOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazine
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazine
• 别名: 5-phenyl-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.929197
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0806286
• LogD (pH = 7.4): 2.0874376
• Log P: 2.0875251
• 摩尔折射率: 107.2726 cm^3
• 极化性: 40.313038 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3