3-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-1-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 500682
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)Nc1n(nc(c1)C)CCC)scc2
• Canonical SMILES: CCCn1nc(cc1NC(=O)NC1CN(C)S(=O)(=O)c2c1scc2)C
• InChI: InChI=1S/C15H21N5O3S2/c1-4-6-20-13(8-10(2)18-20)17-15(21)16-11-9-19(3)25(22,23)12-5-7-24-14(11)12/h5,7-8,11H,4,6,9H2,1-3H3,(H2,16,17,21)
• InChIKey: KTBGQXFLIQTGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-1-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 3-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-1-(5-methyl-2-propylpyrazol-3-yl)urea
• 别名: N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-N'-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.286624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2073759
• LogD (pH = 7.4): 1.2079104
• Log P: 1.2079178
• 摩尔折射率: 107.6702 cm^3
• 极化性: 36.99325 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.75
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4