N,N-dimethyl-5-[({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]furan-2-carboxamide

• ChemBase编号: 589324
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(c2c(nc(nc2)NCc2oc(C(=O)N(C)C)cc2)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CNc1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C20H21N5O2/c1-24(2)19(26)18-9-8-15(27-18)12-21-20-22-13-17-16(23-20)10-11-25(17)14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,21,22,23)
• InChIKey: JZIBACCWBKPOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]furan-2-carboxamide
• 别名: N,N-dimethyl-5-{[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 15.1871605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.927676
• LogD (pH = 7.4): 1.9372038
• Log P: 1.9373267
• 摩尔折射率: 104.7296 cm^3
• 极化性: 38.117825 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 2.52
• LOG S: -4.0
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5