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

• ChemBase编号: 451664
• 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)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1cc[nH]2)Cn1ccnc1C
• InChI: InChI=1S/C19H23N9/c1-13-20-7-10-28(13)11-16-24-25-18(26(16)2)14-4-8-27(9-5-14)19-15-3-6-21-17(15)22-12-23-19/h3,6-7,10,12,14H,4-5,8-9,11H2,1-2H3,(H,21,22,23)
• InChIKey: OXTYLPRBEYBMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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: 13.563002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7252345
• LogD (pH = 7.4): 0.36427826
• Log P: 0.78189254
• 摩尔折射率: 109.0399 cm^3
• 极化性: 39.857094 Å^3
• 极化表面积: 93.34 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: 0.28
• LOG S: -3.5
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 4