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

• ChemBase编号: 836171
• 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)Cc1cnc(nc1)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-4-21-24-11-18(12-25-21)13-26-10-9-22(28)27(20(15-26)16(2)3)14-17-5-7-19(23)8-6-17/h5-8,11-12,16,20H,4,9-10,13-15H2,1-3H3
• InChIKey: WDRXHVYLFFZQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(2-ethyl-5-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): 1.6376233
• LogD (pH = 7.4): 3.2237756
• Log P: 3.5137844
• 摩尔折射率: 109.1903 cm^3
• 极化性: 41.806927 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6