[(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 774929
• 分子式: C17H21ClFN3
• 平均质量: 321.8201432
• 单一同位素质量: 321.14080359
• SMILES: c1(CN(Cc2nc(ncc2)C(C)C)CC)c(Cl)cccc1F
• Canonical SMILES: CCN(Cc1c(F)cccc1Cl)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H21ClFN3/c1-4-22(11-14-15(18)6-5-7-16(14)19)10-13-8-9-20-17(21-13)12(2)3/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: LFYHRNNERSFDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](ethyl)[(2-isopropylpyrimidin-4-yl)methyl]amine
• 别名: (2-chloro-6-fluorobenzyl)ethyl[(2-isopropylpyrimidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.412568
• LogD (pH = 7.4): 4.61493
• Log P: 4.6182294
• 摩尔折射率: 88.951 cm^3
• 极化性: 33.994568 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.26
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6