3-cyclopropyl-1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 438893
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c2sccc2ncn1)N1CC(CN(C(=O)CCC2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1scc2)C(=O)CCC1CC1
• InChI: InChI=1S/C17H22N4O2S/c22-13-9-20(15(23)4-3-12-1-2-12)6-7-21(10-13)17-16-14(5-8-24-16)18-11-19-17/h5,8,11-13,22H,1-4,6-7,9-10H2
• InChIKey: ZAJBREKDWXVWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-(3-cyclopropylpropanoyl)-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8638542
• LogD (pH = 7.4): 1.8706697
• Log P: 1.8707573
• 摩尔折射率: 93.2916 cm^3
• 极化性: 36.49277 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4