N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 381735
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)n2c(nc1C)nccc2
• Canonical SMILES: Fc1cccc(c1CN(C(=O)c1c(C)nc2n1cccn2)C1CC1)Cl
• InChI: InChI=1S/C18H16ClFN4O/c1-11-16(23-9-3-8-21-18(23)22-11)17(25)24(12-6-7-12)10-13-14(19)4-2-5-15(13)20/h2-5,8-9,12H,6-7,10H2,1H3
• InChIKey: KUZWKDNPAHCYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.093368
• LogD (pH = 7.4): 2.093442
• Log P: 2.093443
• 摩尔折射率: 94.9754 cm^3
• 极化性: 34.847927 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4