6-({4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 488517
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H27FN4O2/c1-14(2)18-13-24(12-17-10-19(26)23-20(27)22-17)8-3-9-25(18)11-15-4-6-16(21)7-5-15/h4-7,10,14,18H,3,8-9,11-13H2,1-2H3,(H2,22,23,26,27)
• InChIKey: KXUUTINYPVAYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.841487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3204947
• LogD (pH = 7.4): 0.1912663
• Log P: 1.5310428
• 摩尔折射率: 104.2178 cm^3
• 极化性: 39.547123 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.77
• LOG S: -4.3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5