1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 631406
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCc1c(nns1)C(C)C)C)C
• Canonical SMILES: O=C(Nc1cc2c(cc1C)n(c(=O)n2C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H22N6O2S/c1-9(2)15-14(26-21-20-15)8-18-16(24)19-11-7-13-12(6-10(11)3)22(4)17(25)23(13)5/h6-7,9H,8H2,1-5H3,(H2,18,19,24)
• InChIKey: PDEBSHNSJSUQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.52436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6972122
• LogD (pH = 7.4): 2.6972125
• Log P: 2.697213
• 摩尔折射率: 102.1918 cm^3
• 极化性: 37.264732 Å^3
• 极化表面积: 90.46 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: 2.84
• LOG S: -4.36
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 4