6-(methoxymethyl)-2-[4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 557565
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN(CCc2c(ncs2)C)C)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCc1scnc1C)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-18(27-13-21-14)8-9-24(2)11-15-4-6-16(7-5-15)20-22-17(12-26-3)10-19(25)23-20/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,22,23,25)
• InChIKey: XQVNUNQQULJEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-2-[4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(methoxymethyl)-2-[4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(methoxymethyl)-2-[4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.288387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1223629
• LogD (pH = 7.4): 0.51030314
• Log P: 1.5436854
• 摩尔折射率: 109.7389 cm^3
• 极化性: 40.961727 Å^3
• 极化表面积: 66.82 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8