1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide

• ChemBase编号: 6091
• 分子式: C10H15N5O2
• 平均质量: 237.2584
• 单一同位素质量: 237.12257475
• SMILES: c1(cc(cc(c1)NC(=N)NC(=N)N)OC)OC
• Canonical SMILES: COc1cc(NC(=N)NC(=N)N)cc(c1)OC
• InChI: InChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)
• InChIKey: VQKIGKHIRBCYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide
• IUPAC传统名: 1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide
• 别名: N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide

登记号

• PubChem SID: 160969516; 99444950
• PubChem CID: 2730282

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.074888
• LogD (pH = 7.4): -2.3346193
• Log P: 0.4107206
• 摩尔折射率: 85.8328 cm^3
• 极化性: 23.949463 Å^3
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.15
• LOG S: -3.24
• 溶解度: 1.37e-01 g/l

详细说明

DrugBank - DB08479

Drug information: experimental