2-[(6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 706802
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: N1(C(CN(c2cc(ncn2)NCCO)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN5O/c1-16(2)19-14-27(21-12-20(23-8-11-28)24-15-25-21)10-3-9-26(19)13-17-4-6-18(22)7-5-17/h4-7,12,15-16,19,28H,3,8-11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: NOKVZHWKRZVZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-({6-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.58568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81380725
• LogD (pH = 7.4): 1.7321792
• Log P: 3.207695
• 摩尔折射率: 113.4229 cm^3
• 极化性: 41.732998 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 3.96
• LOG S: -4.4
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7