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

• ChemBase编号: 732655
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(c2c(ncn1)scc2)N1CC(CN(C(=O)CCO)CC1)O
• Canonical SMILES: OCCC(=O)N1CCN(CC(C1)O)c1ncnc2c1ccs2
• InChI: InChI=1S/C14H18N4O3S/c19-5-1-12(21)17-3-4-18(8-10(20)7-17)13-11-2-6-22-14(11)16-9-15-13/h2,6,9-10,19-20H,1,3-5,7-8H2
• InChIKey: BYMHJYLDWXUDIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.458927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15160468
• LogD (pH = 7.4): -0.14097005
• Log P: -0.14083263
• 摩尔折射率: 83.4425 cm^3
• 极化性: 31.72779 Å^3
• 极化表面积: 89.79 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: -1.03
• LOG S: -1.98
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3