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

• ChemBase编号: 669726
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: N1(C(CN(c2cc(ncn2)N(C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C21H28FN5O/c1-15(2)18-13-26(20-11-19(25(3)4)23-14-24-20)10-9-21(28)27(18)12-16-5-7-17(22)8-6-16/h5-8,11,14-15,18H,9-10,12-13H2,1-4H3
• InChIKey: VXPMHRLLPAWGQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.454357
• LogD (pH = 7.4): 3.6788857
• Log P: 3.809864
• 摩尔折射率: 110.8805 cm^3
• 极化性: 40.804344 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 3.3
• LOG S: -4.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5