2-ethyl-1-(propan-2-yl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 380474
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C20H28N6/c1-4-16-13-25(8-9-26(16)14(2)3)20-17-11-22-12-18(17)23-19(24-20)15-6-5-7-21-10-15/h5-7,10,14,16,22H,4,8-9,11-13H2,1-3H3
• InChIKey: YNYQKTGDUDZPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(propan-2-yl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• 别名: 4-(3-ethyl-4-isopropyl-1-piperazinyl)-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0198026
• LogD (pH = 7.4): 1.4053434
• Log P: 2.9251218
• 摩尔折射率: 116.1593 cm^3
• 极化性: 40.917088 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 1.51
• LOG S: -2.05
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4