N-ethyl-5-({4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 638420
• 分子式: C22H32FN5
• 平均质量: 385.5213832
• 单一同位素质量: 385.26417427
• SMILES: N1(C(CN(Cc2cnc(nc2)NCC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H32FN5/c1-4-24-22-25-12-19(13-26-22)14-27-10-5-11-28(21(16-27)17(2)3)15-18-6-8-20(23)9-7-18/h6-9,12-13,17,21H,4-5,10-11,14-16H2,1-3H3,(H,24,25,26)
• InChIKey: AANNFZLNEWBEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15018612
• LogD (pH = 7.4): 1.7481847
• Log P: 3.577829
• 摩尔折射率: 115.3123 cm^3
• 极化性: 43.338997 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.65
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7