3-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 746897
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cn1cnc2c(c1=O)scc2)C
• InChI: InChI=1S/C16H22N4O3S/c1-18(2)9-16(23)5-3-6-19(10-16)13(21)8-20-11-17-12-4-7-24-14(12)15(20)22/h4,7,11,23H,3,5-6,8-10H2,1-2H3
• InChIKey: VZXVDZITRBFUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
• 别名: 3-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-2-oxoethyl)thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.020396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4995246
• LogD (pH = 7.4): -1.9024909
• Log P: -0.30243218
• 摩尔折射率: 93.7984 cm^3
• 极化性: 34.782505 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.61
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4