1-{[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 731691
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: c1(n(nc(n1)C(C)C)c1cc2sc(nc2cc1)C)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1Cn1ccc(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C18H18N6O2S/c1-10(2)17-20-15(9-23-7-6-16(25)21-18(23)26)24(22-17)12-4-5-13-14(8-12)27-11(3)19-13/h4-8,10H,9H2,1-3H3,(H,21,25,26)
• InChIKey: TVPUFXZGDCFJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[5-isopropyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{[3-isopropyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.749189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.891493
• LogD (pH = 7.4): 2.8935225
• Log P: 2.8954952
• 摩尔折射率: 101.6786 cm^3
• 极化性: 39.683155 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.7
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4