2-cyclopentyl-N-[(2-ethoxypyridin-3-yl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 501477
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C19H25N5O/c1-2-25-19-14(8-5-9-21-19)10-22-18-15-11-20-12-16(15)23-17(24-18)13-6-3-4-7-13/h5,8-9,13,20H,2-4,6-7,10-12H2,1H3,(H,22,23,24)
• InChIKey: MNNJIZWYMKPELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.90106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1076338
• LogD (pH = 7.4): 2.7018692
• Log P: 3.0062582
• 摩尔折射率: 99.7166 cm^3
• 极化性: 37.445827 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.61
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6