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

• ChemBase编号: 442921
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(cc(n1)C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)20-13-26(14-21-24-16(3)11-17(4)25-21)10-9-22(28)27(20)12-18-5-7-19(23)8-6-18/h5-8,11,15,20H,9-10,12-14H2,1-4H3
• InChIKey: MJWLXURCSXORDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5727367
• LogD (pH = 7.4): 3.2059824
• Log P: 3.2246528
• 摩尔折射率: 108.6327 cm^3
• 极化性: 41.730274 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: 3.87
• LOG S: -5.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5