1-(pyrrolidine-1-carbonyl)-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 448912
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(c2c(ncn1)scc2)N1CC(CN(C(=O)N2CCCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H21N5O2S/c22-12-9-20(14-13-3-8-24-15(13)18-11-17-14)6-7-21(10-12)16(23)19-4-1-2-5-19/h3,8,11-12,22H,1-2,4-7,9-10H2
• InChIKey: DSJJCPZRPGXWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidine-1-carbonyl)-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(pyrrolidine-1-carbonyl)-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• 别名: 1-(pyrrolidin-1-ylcarbonyl)-4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.47818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94823474
• LogD (pH = 7.4): 0.95886934
• Log P: 0.9590067
• 摩尔折射率: 93.052 cm^3
• 极化性: 35.168003 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 1