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

• ChemBase编号: 847918
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c2sccc2ncn1)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: OC1(COCCN(C1)c1ncnc2c1scc2)CN1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c21-16(9-19-4-1-2-5-19)10-20(6-7-22-11-16)15-14-13(3-8-23-14)17-12-18-15/h3,8,12,21H,1-2,4-7,9-11H2
• InChIKey: OTVIXKSXJRQUFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7812301
• LogD (pH = 7.4): -0.2857784
• Log P: 1.5134872
• 摩尔折射率: 90.9192 cm^3
• 极化性: 35.654644 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.14
• LOG S: -1.67
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3