1-[(3-ethenylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 787212
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2cc(C=C)ccc2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H21N5/c1-2-15-4-3-5-16(12-15)13-23-8-10-24(11-9-23)19-17-6-7-20-18(17)21-14-22-19/h2-7,12,14H,1,8-11,13H2,(H,20,21,22)
• InChIKey: GPIQKCWHTOWWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethenylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(3-ethenylphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(3-vinylbenzyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.56179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57333386
• LogD (pH = 7.4): 2.9055374
• Log P: 3.5267556
• 摩尔折射率: 98.8525 cm^3
• 极化性: 37.363846 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.73
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4