N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 566930
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N(C1CC1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H20ClFN4O/c1-11-13(9-21-18(22-11)23(2)3)17(25)24(12-7-8-12)10-14-15(19)5-4-6-16(14)20/h4-6,9,12H,7-8,10H2,1-3H3
• InChIKey: FSSOYLISGVUGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2017484
• LogD (pH = 7.4): 3.2027001
• Log P: 3.2027123
• 摩尔折射率: 97.4052 cm^3
• 极化性: 35.788464 Å^3
• 极化表面积: 49.33 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: 2.64
• LOG S: -4.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5