6-(2-methoxyethyl)-2-[4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 622355
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1ccc(CN(Cc2c(ccs2)C)C)cc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1sccc1C)C
• InChI: InChI=1S/C21H25N3O2S/c1-15-9-11-27-19(15)14-24(2)13-16-4-6-17(7-5-16)21-22-18(8-10-26-3)12-20(25)23-21/h4-7,9,11-12H,8,10,13-14H2,1-3H3,(H,22,23,25)
• InChIKey: LSVJQTOVLOUUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyethyl)-2-[4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-methoxyethyl)-2-[4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-methoxyethyl)-2-[4-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.21083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30971998
• LogD (pH = 7.4): 2.022804
• Log P: 2.914873
• 摩尔折射率: 112.086 cm^3
• 极化性: 41.909737 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.94
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8