2-cyclopentyl-N-cyclopropyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 770942
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC1CC1
• Canonical SMILES: C1CCC(C1)c1nc(NC2CC2)c2c(n1)CNC2
• InChI: InChI=1S/C14H20N4/c1-2-4-9(3-1)13-17-12-8-15-7-11(12)14(18-13)16-10-5-6-10/h9-10,15H,1-8H2,(H,16,17,18)
• InChIKey: DPTUPSDQTVMGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-cyclopropyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-cyclopropyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-cyclopropyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.104084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27136445
• LogD (pH = 7.4): 1.865241
• Log P: 2.1698933
• 摩尔折射率: 72.9468 cm^3
• 极化性: 27.34365 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.24
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3