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

• ChemBase编号: 729831
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(c2c(nc(nc2)NCCC(=O)N2CCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)CCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H23N5O/c25-18(23-11-4-5-12-23)8-10-20-19-21-14-17-16(22-19)9-13-24(17)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2,(H,20,21,22)
• InChIKey: ILEXTHSQWLVCFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.372295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6847
• LogD (pH = 7.4): 1.6956745
• Log P: 1.6958164
• 摩尔折射率: 98.9174 cm^3
• 极化性: 36.65585 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.53
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5