2-[4-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 689113
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(c2c(nc(nc2)NC2CCN(CC(=O)N)CC2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)Nc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H24N6O/c20-18(26)13-24-9-6-14(7-10-24)22-19-21-12-17-16(23-19)8-11-25(17)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H2,20,26)(H,21,22,23)
• InChIKey: RDNPNNQUOGTBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)piperidin-1-yl]acetamide
• 别名: 2-{4-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.513434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.826063
• LogD (pH = 7.4): 0.50306726
• Log P: 0.6324602
• 摩尔折射率: 102.3347 cm^3
• 极化性: 38.183777 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5