5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 332965
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c1-13-15(18(26)22-19(27)21-13)11-17(25)24-8-4-7-23(9-10-24)12-14-5-2-3-6-16(14)20/h2-3,5-6H,4,7-12H2,1H3,(H2,21,22,26,27)
• InChIKey: FODPNXJMMVKPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.938594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4332865
• LogD (pH = 7.4): 0.06254027
• Log P: 0.281323
• 摩尔折射率: 99.772 cm^3
• 极化性: 37.444614 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: 1.78
• LOG S: -3.45
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4