N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide

• ChemBase编号: 2137
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: N=C(N)c1cc2ccc(cc2cc1)C(=O)Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N
• InChI: InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)
• InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide
• IUPAC传统名: N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide
• 别名: 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine

登记号

• PubChem SID: 160965591; 46508312
• PubChem CID: 447733

理论计算性质

JChem

• Acid pKa: 12.049847
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.2999842
• LogD (pH = 7.4): -2.3277485
• Log P: 1.7470397
• 摩尔折射率: 108.1876 cm^3
• 极化性: 37.548004 Å^3
• 极化表面积: 104.99 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: 1.67
• LOG S: -4.37
• 溶解度: 1.35e-02 g/l

详细说明

DrugBank - DB02398

Drug information: experimental