6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide

• ChemBase编号: 2280
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: CC[C@H]1CNCc2c1cc(NC(=O)c1ccc3cc(ccc3c1)C(=N)N)cc2
• Canonical SMILES: CC[C@H]1CNCc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N
• InChI: InChI=1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1
• InChIKey: LVNMYQLXKMSQTG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide
• IUPAC传统名: 6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide
• 别名: 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

登记号

• PubChem SID: 160965733; 46507312
• PubChem CID: 447731

理论计算性质

JChem

• 极化性: 44.110725 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.147241
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.1873825
• LogD (pH = 7.4): -0.99365455
• Log P: 3.0755415
• 摩尔折射率: 125.3444 cm^3

ALOGPS 2.1

• 溶解度: 5.38e-03 g/l
• Log P: 2.53
• LOG S: -4.84

详细说明

DrugBank - DB02551

Drug information: experimental