6-(pyrrolidin-1-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol

• ChemBase编号: 698571
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: OC1(COCCN(C1)c1ncnc2c1cc[nH]2)CN1CCCC1
• InChI: InChI=1S/C16H23N5O2/c22-16(9-20-5-1-2-6-20)10-21(7-8-23-11-16)15-13-3-4-17-14(13)18-12-19-15/h3-4,12,22H,1-2,5-11H2,(H,17,18,19)
• InChIKey: WFCDQUHOAVJUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.02096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9221168
• LogD (pH = 7.4): -1.2508756
• Log P: 0.7178362
• 摩尔折射率: 88.9902 cm^3
• 极化性: 34.0241 Å^3
• 极化表面积: 77.51 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.75
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 3