6-carbamimidoyl-N-[(1S)-1-(propan-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide

• ChemBase编号: 2429
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: N=C(N)c1cc2ccc(cc2cc1)C(=O)Nc1cc2c(cc1)CCN[C@H]2C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)[C@@H](NCC2)C(C)C
• InChI: InChI=1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1
• InChIKey: DARQQJKHXPXSRO-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 6-carbamimidoyl-N-[(1S)-1-(propan-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide
• IUPAC传统名: 6-carbamimidoyl-N-[(1S)-1-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide
• 别名: 6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

登记号

• PubChem SID: 46505769; 160965880
• PubChem CID: 447736

理论计算性质

JChem

• Acid pKa: 12.052574
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.671913
• LogD (pH = 7.4): -0.40068042
• Log P: 3.5250056
• 摩尔折射率: 129.6862 cm^3
• 极化性: 45.957386 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

ALOGPS 2.1

• Log P: 2.68
• LOG S: -5.03
• 溶解度: 3.61e-03 g/l

详细说明

DrugBank - DB02705

Drug information: experimental