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

• ChemBase编号: 555634
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(N2C(CN(c3c(OC)cccc3)CC2)C)c2c(ncn1)[nH]cc2
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5O/c1-13-11-22(15-5-3-4-6-16(15)24-2)9-10-23(13)18-14-7-8-19-17(14)20-12-21-18/h3-8,12-13H,9-11H2,1-2H3,(H,19,20,21)
• InChIKey: MOIHXZDZKPNOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.558468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7383713
• LogD (pH = 7.4): 3.0331159
• Log P: 3.2156045
• 摩尔折射率: 95.9341 cm^3
• 极化性: 35.951897 Å^3
• 极化表面积: 57.28 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: 2.66
• LOG S: -3.83
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3