2,6-dichloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridine-4-carbohydrazide

• ChemBase编号: 84414
• 分子式: C10H11Cl2N5O
• 平均质量: 288.13324
• 单一同位素质量: 287.03406536
• SMILES: n1c(cc(cc1Cl)C(=O)NNC1=NCCCN1)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NNC1=NCCCN1
• InChI: InChI=1S/C10H11Cl2N5O/c11-7-4-6(5-8(12)15-7)9(18)16-17-10-13-2-1-3-14-10/h4-5H,1-3H2,(H,16,18)(H2,13,14,17)
• InChIKey: BQSMNUYQVATIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridine-4-carbohydrazide
• IUPAC传统名: 2,6-dichloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridine-4-carbohydrazide
• 别名: N'4-(1,4,5,6-tetrahydropyrimidin-2-yl)-2,6-dichloropyridine-4-carbohydrazide

登记号

• MDL号: MFCD00207353
• PubChem SID: 162071530
• PubChem CID: 2782069

理论计算性质

• Acid pKa: 12.463202
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4696366
• LogD (pH = 7.4): -0.65396464
• Log P: 0.9132109
• 摩尔折射率: 81.6161 cm^3
• 极化性: 25.951313 Å^3
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true