6-[2-(1H-pyrazol-1-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 451060
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCSCC2)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C20H23N5OS/c26-19-14-18(6-9-25-8-1-7-21-25)22-20(23-19)17-4-2-16(3-5-17)15-24-10-12-27-13-11-24/h1-5,7-8,14H,6,9-13,15H2,(H,22,23,26)
• InChIKey: BGXVJKCNJTZURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1H-pyrazol-1-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[2-(pyrazol-1-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-[2-(1H-pyrazol-1-yl)ethyl]-2-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.11055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7194652
• LogD (pH = 7.4): 1.0407377
• Log P: 1.5114189
• 摩尔折射率: 122.8513 cm^3
• 极化性: 41.714314 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6