3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea

• ChemBase编号: 3431
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C12CC3CC(C2)CC(C1)(C3)NC(=O)NCc1ccc(cc1)NC(=N)N
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NCc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)
• InChIKey: YQPLKJCBEOVDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea
• IUPAC传统名: 3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea
• 别名: N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea

登记号

• PubChem SID: 46507016; 160966870
• PubChem CID: 4286

理论计算性质

JChem

• Acid pKa: 14.93836
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -0.540441
• LogD (pH = 7.4): -0.42884454
• Log P: 1.8733908
• 摩尔折射率: 109.2992 cm^3
• 极化性: 37.422115 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.37
• LOG S: -3.87
• 溶解度: 4.61e-02 g/l

详细说明

DrugBank - DB03782

Drug information: experimental