2-cyclopropyl-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 637041
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H23FN4O2/c21-17-5-2-1-4-15(17)13-24-8-3-9-25(11-10-24)20(27)16-12-22-18(14-6-7-14)23-19(16)26/h1-2,4-5,12,14H,3,6-11,13H2,(H,22,23,26)
• InChIKey: ZXHKVLWOAZWZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.954955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43296653
• LogD (pH = 7.4): 1.0482529
• Log P: 1.1676137
• 摩尔折射率: 100.1833 cm^3
• 极化性: 38.037865 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4