N-ethyl-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)acetamide

• ChemBase编号: 421312
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H20N6O/c1-2-15-12(21)9-19-5-7-20(8-6-19)14-11-3-4-16-13(11)17-10-18-14/h3-4,10H,2,5-9H2,1H3,(H,15,21)(H,16,17,18)
• InChIKey: VUXBNCQUJHTVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.554712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3998705
• LogD (pH = 7.4): 0.24455442
• Log P: 0.31710517
• 摩尔折射率: 82.1057 cm^3
• 极化性: 30.96335 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.94
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4