1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 518642
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCCc1nc(sc1)N)C)C
• Canonical SMILES: O=C(Nc1cc2c(cc1C)n(c(=O)n2C)C)NCCc1csc(n1)N
• InChI: InChI=1S/C16H20N6O2S/c1-9-6-12-13(22(3)16(24)21(12)2)7-11(9)20-15(23)18-5-4-10-8-25-14(17)19-10/h6-8H,4-5H2,1-3H3,(H2,17,19)(H2,18,20,23)
• InChIKey: LDZXDJJDCNNLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.561626
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3746991
• LogD (pH = 7.4): 1.4329458
• Log P: 1.433745
• 摩尔折射率: 97.8761 cm^3
• 极化性: 35.64519 Å^3
• 极化表面积: 103.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.5
• LOG S: -3.11
• 极化表面积: 106.97 Å^2