1-[(3,5-dimethylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 379422
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c2c(ncn1)[nH]cc2
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H21N5O/c1-13-7-14(2)9-15(8-13)10-23-5-6-24(11-17(23)25)19-16-3-4-20-18(16)21-12-22-19/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: IVUSKCWBGSEMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.555872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4603862
• LogD (pH = 7.4): 2.7443697
• Log P: 2.9166446
• 摩尔折射率: 98.9297 cm^3
• 极化性: 37.0267 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.94
• LOG S: -3.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3