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

• ChemBase编号: 454738
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCN(CC1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C18H23N7/c1-13(2)16-19-5-3-14(23-16)11-24-7-9-25(10-8-24)18-15-4-6-20-17(15)21-12-22-18/h3-6,12-13H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: WWHLTMNQFWXMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1574873
• LogD (pH = 7.4): 2.6784477
• Log P: 2.7407987
• 摩尔折射率: 99.1341 cm^3
• 极化性: 37.47469 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: 0.72
• LOG S: -1.27
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4