N-(2-methylpropyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 572288
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nnn(c1)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C18H24N8O/c1-12(2)9-20-18(27)15-10-26(24-23-15)13-4-7-25(8-5-13)17-14-3-6-19-16(14)21-11-22-17/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,20,27)(H,19,21,22)
• InChIKey: LTWBCOFPPSRJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.715787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27891502
• LogD (pH = 7.4): 1.5847138
• Log P: 1.7797974
• 摩尔折射率: 114.6322 cm^3
• 极化性: 38.381447 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.32
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5