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

• ChemBase编号: 553383
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2c3c(ncn2)[nH]cc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncnc2c1cc[nH]2)CN1CCCC1
• InChI: InChI=1S/C19H26N8/c1-25-16(12-26-8-2-3-9-26)23-24-18(25)14-5-4-10-27(11-14)19-15-6-7-20-17(15)21-13-22-19/h6-7,13-14H,2-5,8-12H2,1H3,(H,20,21,22)
• InChIKey: ZGEWBWITQQKKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[4-methyl-5-(pyrrolidin-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: 13.562629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7484434
• LogD (pH = 7.4): 0.97000396
• Log P: 1.3322504
• 摩尔折射率: 108.0648 cm^3
• 极化性: 39.915848 Å^3
• 极化表面积: 78.76 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: 1.2
• LOG S: -1.89
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4