3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 681691
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c12c(ncn(c1=O)CCN1CC(CO)CCC1)c(cs2)C
• Canonical SMILES: OCC1CCCN(C1)CCn1cnc2c(c1=O)scc2C
• InChI: InChI=1S/C15H21N3O2S/c1-11-9-21-14-13(11)16-10-18(15(14)20)6-5-17-4-2-3-12(7-17)8-19/h9-10,12,19H,2-8H2,1H3
• InChIKey: CENIBYKOVXGTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8400658
• LogD (pH = 7.4): 0.82227486
• Log P: 1.2135822
• 摩尔折射率: 86.1898 cm^3
• 极化性: 31.596012 Å^3
• 极化表面积: 56.14 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: 0.72
• LOG S: -2.05
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4