3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]propanamide

• ChemBase编号: 843744
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n12c(nc(c1)CCC(=O)NCC(N1Cc3c(CC1)cccc3)(C)C)cccc2
• Canonical SMILES: O=C(NCC(N1CCc2c(C1)cccc2)(C)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-23(2,27-14-12-18-7-3-4-8-19(18)15-27)17-24-22(28)11-10-20-16-26-13-6-5-9-21(26)25-20/h3-9,13,16H,10-12,14-15,17H2,1-2H3,(H,24,28)
• InChIKey: IBHALZPZSUSAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.814591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84389496
• LogD (pH = 7.4): 1.6399026
• Log P: 2.6126735
• 摩尔折射率: 113.1384 cm^3
• 极化性: 43.231262 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6