5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 128779
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: O=c1[nH]c(ncc1Cc1ccc2OCOc2c1)NCCSCc1[nH]cnc1C
• Canonical SMILES: Cc1nc[nH]c1CSCCNc1ncc(c(=O)[nH]1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
• InChIKey: YTBDPHYVGACIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]-3H-pyrimidin-4-one
• 别名: Oxmetidine

登记号

• CAS号: 72830-39-8
• PubChem SID: 162223083
• PubChem CID: 51710
• Chemspider ID: 46799
• 美国药典/FDA物质标识码: Z504D030RF
• 维基百科标题: Oxmetidine

理论计算性质

• Acid pKa: 11.35717
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4791382
• LogD (pH = 7.4): 1.2296511
• Log P: 1.2793612
• 摩尔折射率: 107.1086 cm^3
• 极化性: 40.89593 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true