1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 497340
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H30N6O/c1-26-13-12-23-6-3-16(4-7-23)14-24-8-10-25(11-9-24)19-17-2-5-20-18(17)21-15-22-19/h2,5,15-16H,3-4,6-14H2,1H3,(H,20,21,22)
• InChIKey: VBBBTNGSBLPXII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.568242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.102147
• LogD (pH = 7.4): -1.2427484
• Log P: 1.5060118
• 摩尔折射率: 105.8662 cm^3
• 极化性: 40.448444 Å^3
• 极化表面积: 60.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.86
• 极化表面积: 60.52 Å^2
• 可自由旋转的化学键: 6