4-(pyrrolidin-1-ylmethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 719606
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: OC1(CCN(CC1)c1ncnc2c1cc[nH]2)CN1CCCC1
• InChI: InChI=1S/C16H23N5O/c22-16(11-20-7-1-2-8-20)4-9-21(10-5-16)15-13-3-6-17-14(13)18-12-19-15/h3,6,12,22H,1-2,4-5,7-11H2,(H,17,18,19)
• InChIKey: WWADLRHCGPCENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(pyrrolidin-1-ylmethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.44359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.969234
• LogD (pH = 7.4): -1.7644736
• Log P: 0.8847312
• 摩尔折射率: 87.6775 cm^3
• 极化性: 33.323006 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.6
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 3