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

• ChemBase编号: 651217
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(Cc2cscc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)Cc1ccsc1
• InChI: InChI=1S/C16H19N5OS/c22-13-8-20(7-12-2-6-23-10-12)4-5-21(9-13)16-14-1-3-17-15(14)18-11-19-16/h1-3,6,10-11,13,22H,4-5,7-9H2,(H,17,18,19)
• InChIKey: YCMOFLCPGSMOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.512504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3065338
• LogD (pH = 7.4): 1.0601497
• Log P: 1.9401606
• 摩尔折射率: 92.2345 cm^3
• 极化性: 34.9332 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: 0.98
• LOG S: -1.43
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 3