[amino(3-chloropyrazin-2-yl)methylidene]amino N-(4-chlorophenyl)carbamate

• ChemBase编号: 82798
• 分子式: C12H9Cl2N5O2
• 平均质量: 326.13816
• 单一同位素质量: 325.01332991
• SMILES: N(=C(\c1c(nccn1)Cl)/N)/OC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)O/N=C(/c1nccnc1Cl)\N
• InChI: InChI=1S/C12H9Cl2N5O2/c13-7-1-3-8(4-2-7)18-12(20)21-19-11(15)9-10(14)17-6-5-16-9/h1-6H,(H2,15,19)(H,18,20)
• InChIKey: AYUNXFOUFITVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(3-chloropyrazin-2-yl)methylidene]amino N-(4-chlorophenyl)carbamate
• IUPAC传统名: [amino(3-chloropyrazin-2-yl)methylidene]amino N-(4-chlorophenyl)carbamate
• 别名: 3-chloro-N'-{[(4-chloroanilino)carbonyl]oxy}pyrazine-2-carboximidamide

登记号

• MDL号: MFCD00097459
• PubChem SID: 162069917
• PubChem CID: 9582242

理论计算性质

• Acid pKa: 12.36423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3198965
• LogD (pH = 7.4): 2.319892
• Log P: 2.3198965
• 摩尔折射率: 79.3486 cm^3
• 极化性: 29.54749 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true