N-[2-(4-fluorophenyl)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 475493
• 分子式: C22H20FN5O
• 平均质量: 389.4255032
• 单一同位素质量: 389.16518851
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1c(C)nc2n1cccn2)Cc1cccnc1
• InChI: InChI=1S/C22H20FN5O/c1-16-20(28-12-3-11-25-22(28)26-16)21(29)27(15-18-4-2-10-24-14-18)13-9-17-5-7-19(23)8-6-17/h2-8,10-12,14H,9,13,15H2,1H3
• InChIKey: VNNKFJKQMKNQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-methyl-N-(3-pyridinylmethyl)imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7469575
• LogD (pH = 7.4): 1.8182851
• Log P: 1.8192955
• 摩尔折射率: 110.1701 cm^3
• 极化性: 40.488476 Å^3
• 极化表面积: 63.39 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.1
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6