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

• ChemBase编号: 664632
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H27N7/c1-2-4-17(5-3-1)19-23-12-16(13-24-19)14-27-8-10-28(11-9-27)21-18-6-7-22-20(18)25-15-26-21/h6-7,12-13,15,17H,1-5,8-11,14H2,(H,22,25,26)
• InChIKey: XLZULOPMIMSTLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2261242
• LogD (pH = 7.4): 3.2429318
• Log P: 3.3719714
• 摩尔折射率: 111.6571 cm^3
• 极化性: 42.271465 Å^3
• 极化表面积: 73.83 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.57
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4