3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 500188
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H28N4O2/c1-21(2,3)20-22-10-16-12-25(14-18(16)23-20)19(26)15-6-4-8-24(11-15)13-17-7-5-9-27-17/h5,7,9-10,15H,4,6,8,11-14H2,1-3H3
• InChIKey: WVZLTLWVWOGVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(furan-2-ylmethyl)piperidine
• 别名: 2-tert-butyl-6-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.027375724
• LogD (pH = 7.4): 1.7566419
• Log P: 2.8435864
• 摩尔折射率: 104.4712 cm^3
• 极化性: 40.130535 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4