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

• ChemBase编号: 789715
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)10-20-22-11-17-12-25(14-19(17)23-20)21(26)16-5-7-24(8-6-16)13-18-4-3-9-27-18/h3-4,9,11,15-16H,5-8,10,12-14H2,1-2H3
• InChIKey: RLKRWBAOTMGYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine
• 别名: 6-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-2-isobutyl-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): -0.38796937
• LogD (pH = 7.4): 1.4035672
• Log P: 2.299241
• 摩尔折射率: 104.6993 cm^3
• 极化性: 40.131203 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5