2-cyclopropyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 721001
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-14-5-2-3-6-17(14)23-9-4-10-24(12-11-23)20(26)16-13-21-18(15-7-8-15)22-19(16)25/h2-3,5-6,13,15H,4,7-12H2,1H3,(H,21,22,25)
• InChIKey: LKBKJWSOVPTYQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9472275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.683159
• LogD (pH = 7.4): 1.7973979
• Log P: 1.8099858
• 摩尔折射率: 100.894 cm^3
• 极化性: 37.895424 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3