N-methyl-N-(1-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 749251
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(N2CC(N(C(=O)C)C)CC2)nc2c(N(CC2)c2ccccc2)cn1
• Canonical SMILES: CC(=O)N(C1CCN(C1)c1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-14(25)22(2)16-8-10-23(13-16)19-20-12-18-17(21-19)9-11-24(18)15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3
• InChIKey: FQKSTZTXXJNJNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7565732
• LogD (pH = 7.4): 1.7635304
• Log P: 1.7636198
• 摩尔折射率: 98.0685 cm^3
• 极化性: 36.65539 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.24
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3