2-methyl-6-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 674745
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(N3CC(c4nc([nH]c(=O)c4)C)CCC3)ncnc1scc2C
• Canonical SMILES: Cc1[nH]c(=O)cc(n1)C1CCCN(C1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H19N5OS/c1-10-8-24-17-15(10)16(18-9-19-17)22-5-3-4-12(7-22)13-6-14(23)21-11(2)20-13/h6,8-9,12H,3-5,7H2,1-2H3,(H,20,21,23)
• InChIKey: RDMDQCTUVOPRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-methyl-6-[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1762562
• LogD (pH = 7.4): 2.1790564
• Log P: 2.18412
• 摩尔折射率: 96.4007 cm^3
• 极化性: 35.61714 Å^3
• 极化表面积: 70.48 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2