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

• ChemBase编号: 583393
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(c2c(nc(nc2)NC2CCN(C(=O)C(C)C)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncc2c(n1)CCN2c1ccccc1)C(C)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)20(27)25-11-8-16(9-12-25)23-21-22-14-19-18(24-21)10-13-26(19)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3,(H,22,23,24)
• InChIKey: IRIXDNNBJFKURR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.948912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4214466
• LogD (pH = 7.4): 2.4317036
• Log P: 2.431836
• 摩尔折射率: 107.9005 cm^3
• 极化性: 40.33731 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.36
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4