N-cyclohexyl-2-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 602464
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C1CCCCC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N(C1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O/c22-18-10-6-15(7-11-18)14-25(19-4-2-1-3-5-19)21(26)17-12-23-20(24-13-17)16-8-9-16/h6-7,10-13,16,19H,1-5,8-9,14H2
• InChIKey: SRNMJNCEHJEAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-cyclopropyl-N-(4-fluorobenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.088073
• LogD (pH = 7.4): 4.0880795
• Log P: 4.0880795
• 摩尔折射率: 99.4609 cm^3
• 极化性: 37.506897 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5