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

• ChemBase编号: 829768
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1c(N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)ncc(c1N)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncc(c(n1)N)C)C
• InChI: InChI=1S/C20H26FN5O/c1-13(2)17-12-25(20-23-10-14(3)19(22)24-20)9-8-18(27)26(17)11-15-4-6-16(21)7-5-15/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H2,22,23,24)
• InChIKey: TUAGNNCFXMMSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(4-amino-5-methyl-2-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: 1
• LogD (pH = 5.5): 2.310144
• LogD (pH = 7.4): 3.3515255
• Log P: 3.4706442
• 摩尔折射率: 105.826 cm^3
• 极化性: 38.89771 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.35
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4