2-methyl-3-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 510332
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c2n(CC3N(Cc4c(C3)cccc4)C)ccn2)c(nc[nH]1)C
• Canonical SMILES: CN1Cc2ccccc2CC1Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H21N5/c1-13-17(21-12-20-13)18-19-7-8-23(18)11-16-9-14-5-3-4-6-15(14)10-22(16)2/h3-8,12,16H,9-11H2,1-2H3,(H,20,21)
• InChIKey: FFJMVTLRISBASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-[(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.1899395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2627529
• LogD (pH = 7.4): 1.0377543
• Log P: 1.8788966
• 摩尔折射率: 102.0464 cm^3
• 极化性: 35.438255 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.5
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3