8-[(pyrimidin-2-yl)amino]naphthalene-2-carboximidamide

• ChemBase编号: 3685
• 分子式: C15H13N5
• 平均质量: 263.29722
• 单一同位素质量: 263.11709544
• SMILES: c1cc2c(c(c1)Nc1ncccn1)cc(cc2)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)c(ccc2)Nc1ncccn1
• InChI: InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
• InChIKey: GRQLDCHTDNYVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(pyrimidin-2-yl)amino]naphthalene-2-carboximidamide
• IUPAC传统名: 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide
• 别名: 8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide

登记号

• PubChem SID: 160967123; 46506499
• PubChem CID: 448610

理论计算性质

JChem

• Acid pKa: 12.715579
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3370673
• LogD (pH = 7.4): -0.32181245
• Log P: 1.9307117
• 摩尔折射率: 89.2772 cm^3
• 极化性: 30.491392 Å^3
• 极化表面积: 87.68 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: 1.8
• LOG S: -3.82
• 溶解度: 4.00e-02 g/l

详细说明

DrugBank - DB04059

Drug information: experimental