3-({1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 609815
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(=O)n(CC(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)cccn1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cn1cccnc1=O
• InChI: InChI=1S/C18H20N4O3/c19-17(24)15-4-1-3-13(10-15)9-14-5-8-21(11-14)16(23)12-22-7-2-6-20-18(22)25/h1-4,6-7,10,14H,5,8-9,11-12H2,(H2,19,24)
• InChIKey: VWYARBBYKJTDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2-oxopyrimidin-1(2H)-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.483507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10455508
• LogD (pH = 7.4): -0.10455431
• Log P: -0.10455433
• 摩尔折射率: 93.4627 cm^3
• 极化性: 34.896103 Å^3
• 极化表面积: 96.07 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: 1
• Log P: -0.08
• LOG S: -2.92
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5