N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dicyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 433423
• 分子式: C18H17ClFN3O2
• 平均质量: 361.7978832
• 单一同位素质量: 361.0993327
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: Fc1cccc(c1CN(C(=O)c1cnc([nH]c1=O)C1CC1)C1CC1)Cl
• InChI: InChI=1S/C18H17ClFN3O2/c19-14-2-1-3-15(20)13(14)9-23(11-6-7-11)18(25)12-8-21-16(10-4-5-10)22-17(12)24/h1-3,8,10-11H,4-7,9H2,(H,21,22,24)
• InChIKey: GJEHNWXXQSTKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dicyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dicyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N,2-dicyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.447014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4347143
• LogD (pH = 7.4): 2.4022481
• Log P: 2.4351492
• 摩尔折射率: 91.2838 cm^3
• 极化性: 34.77225 Å^3
• 极化表面积: 61.77 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: 0.91
• LOG S: -2.62
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5