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

• ChemBase编号: 344101
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(NC(=O)NC(C23CC4CC(C2)CC(C3)C4)(C)C)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC(C12CC3CC(C2)CC(C1)C3)(C)C
• InChI: InChI=1S/C17H26N4OS/c1-10-18-15(23-21-10)19-14(22)20-16(2,3)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,4-9H2,1-3H3,(H2,18,19,20,21,22)
• InChIKey: IRNYBUQNRVEKHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.266835
• 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: 4.32
• LOG S: -5.33
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3