2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 326467
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C12H15N3O3S/c16-8-5-15(2-3-18-7-8)6-10-13-9-1-4-19-11(9)12(17)14-10/h1,4,8,16H,2-3,5-7H2,(H,13,14,17)
• InChIKey: BRRDVVZQSARIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.975816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3438212
• LogD (pH = 7.4): -0.2817727
• Log P: -0.27101502
• 摩尔折射率: 72.7458 cm^3
• 极化性: 26.924618 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.77
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2