4-[(4-fluorophenyl)methyl]-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 558162
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: N1(C(CN(c2nc(nc(c2)C)NC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN5O/c1-14(2)18-13-26(19-11-15(3)24-21(23-4)25-19)10-9-20(28)27(18)12-16-5-7-17(22)8-6-16/h5-8,11,14,18H,9-10,12-13H2,1-4H3,(H,23,24,25)
• InChIKey: KDHFWSMAFQGMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.994751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.588871
• LogD (pH = 7.4): 2.8136413
• Log P: 3.3902972
• 摩尔折射率: 110.8697 cm^3
• 极化性: 40.732487 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.49
• LOG S: -4.14
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5