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

• ChemBase编号: 859603
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H25FN4O3/c1-13(2)17-12-25(19(27)16-10-18(26)23-20(28)22-16)9-3-8-24(17)11-14-4-6-15(21)7-5-14/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3,(H2,22,23,26,28)
• InChIKey: GJEVFPAYSBOGHT-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-diazepane-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.9074335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1539116
• LogD (pH = 7.4): 0.6046615
• Log P: 1.0308843
• 摩尔折射率: 104.0491 cm^3
• 极化性: 39.27579 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.38
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4