3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[3-(propan-2-yl)adamantan-1-yl]urea

• ChemBase编号: 598211
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(NC(=O)NC23CC4(CC(C2)CC(C4)C3)C(C)C)snc1C
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)C(C)C)Nc1snc(n1)C
• InChI: InChI=1S/C17H26N4OS/c1-10(2)16-5-12-4-13(6-16)8-17(7-12,9-16)20-14(22)19-15-18-11(3)21-23-15/h10,12-13H,4-9H2,1-3H3,(H2,18,19,20,21,22)
• InChIKey: HMHASUNZSALRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[3-(propan-2-yl)adamantan-1-yl]urea
• IUPAC传统名: 1-(3-isopropyladamantan-1-yl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-(3-isopropyl-1-adamantyl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.266772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6722088
• LogD (pH = 7.4): 3.6716526
• Log P: 3.672222
• 摩尔折射率: 92.8553 cm^3
• 极化性: 34.97625 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.44
• LOG S: -5.43
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3