N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 645611
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12n(c(cn1)CNC(=O)C(n1c(ncc1)C(C)C)C)cccc2C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H23N5O/c1-12(2)16-19-7-9-22(16)14(4)18(24)21-11-15-10-20-17-13(3)6-5-8-23(15)17/h5-10,12,14H,11H2,1-4H3,(H,21,24)
• InChIKey: UVDICDXRRBZPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.678213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13929644
• LogD (pH = 7.4): 1.6760113
• Log P: 1.852719
• 摩尔折射率: 94.2587 cm^3
• 极化性: 35.474987 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.15
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5