4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 564173
• 分子式: C19H23N9
• 平均质量: 377.44622
• 单一同位素质量: 377.20764178
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncn2)[nH]cc3)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc2c1cc[nH]2)Cn1cncc1
• InChI: InChI=1S/C19H23N9/c1-2-28-16(11-26-10-7-20-13-26)24-25-18(28)14-4-8-27(9-5-14)19-15-3-6-21-17(15)22-12-23-19/h3,6-7,10,12-14H,2,4-5,8-9,11H2,1H3,(H,21,22,23)
• InChIKey: UGXBSTNEDQQLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0118328
• LogD (pH = 7.4): 0.7596312
• Log P: 1.0156357
• 摩尔折射率: 109.3478 cm^3
• 极化性: 39.933132 Å^3
• 极化表面积: 93.34 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: 1
• Log P: 0.73
• LOG S: -2.58
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5