5,6-dimethyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 855808
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCSCC2)cc1
• Canonical SMILES: Cc1c(C)nc([nH]c1=O)c1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C17H21N3OS/c1-12-13(2)18-16(19-17(12)21)15-5-3-14(4-6-15)11-20-7-9-22-10-8-20/h3-6H,7-11H2,1-2H3,(H,18,19,21)
• InChIKey: WUAYKMKEIHUWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.070707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25631505
• LogD (pH = 7.4): 1.5029353
• Log P: 1.9577872
• 摩尔折射率: 94.0992 cm^3
• 极化性: 35.394314 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3