4-(2-ethylpyrimidine-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 794967
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-4-21-24-12-18(13-25-21)22(28)27-11-5-10-26(20(15-27)16(2)3)14-17-6-8-19(23)9-7-17/h6-9,12-13,16,20H,4-5,10-11,14-15H2,1-3H3
• InChIKey: LEXIFKWDIKTXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(2-ethylpyrimidin-5-yl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1142321
• LogD (pH = 7.4): 2.8762407
• Log P: 3.5103521
• 摩尔折射率: 110.0043 cm^3
• 极化性: 41.598774 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5