N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 379957
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(NC(=O)N2Cc3c(nc(nc3)CC(C)C)C2)n(ncc1)Cc1occc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccnn1Cc1ccco1)C
• InChI: InChI=1S/C19H22N6O2/c1-13(2)8-17-20-9-14-10-24(12-16(14)22-17)19(26)23-18-5-6-21-25(18)11-15-4-3-7-27-15/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,26)
• InChIKey: QPESOTFRYUCRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.15
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2042112
• LogD (pH = 7.4): 2.204334
• Log P: 2.2043362
• 摩尔折射率: 112.2615 cm^3
• 极化性: 37.611645 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 0.83
• LOG S: -2.58
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5