2-methyl-6-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 731476
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(CC1)C1CCSC1
• Canonical SMILES: O=c1cc(nc([nH]1)C)C1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C14H21N3OS/c1-10-15-13(8-14(18)16-10)11-2-5-17(6-3-11)12-4-7-19-9-12/h8,11-12H,2-7,9H2,1H3,(H,15,16,18)
• InChIKey: WEJSECZUIVCAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(thiolan-3-yl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[1-(thiolan-3-yl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-methyl-6-[1-(tetrahydro-3-thienyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0328455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8854692
• LogD (pH = 7.4): -1.5032102
• Log P: -0.2122312
• 摩尔折射率: 80.431 cm^3
• 极化性: 30.61198 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2