4-phenyl-6-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 819457
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12c(nc(nc1c1ccccc1)N)CN(C2)Cc1oc(c2[nH]ncc2)cc1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C20H18N6O/c21-20-23-17-12-26(10-14-6-7-18(27-14)16-8-9-22-25-16)11-15(17)19(24-20)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,22,25)(H2,21,23,24)
• InChIKey: PTYQUTYWCDUWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-6-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-phenyl-6-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 4-phenyl-6-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 10.221396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4641924
• LogD (pH = 7.4): 2.252692
• Log P: 2.2828984
• 摩尔折射率: 104.2901 cm^3
• 极化性: 41.191643 Å^3
• 极化表面积: 96.86 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.18
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 4