3-({1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 777960
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-12-9-23(19(27)21-18(12)26)11-16(24)22-6-5-14(10-22)7-13-3-2-4-15(8-13)17(20)25/h2-4,8-9,14H,5-7,10-11H2,1H3,(H2,20,25)(H,21,26,27)
• InChIKey: PTQSZUREQMKHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.00139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08209744
• LogD (pH = 7.4): 0.08103801
• Log P: 0.082111605
• 摩尔折射率: 98.7103 cm^3
• 极化性: 37.250656 Å^3
• 极化表面积: 112.81 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: 2
• Log P: 0.21
• LOG S: -3.39
• 极化表面积: 118.26 Å^2
• 可自由旋转的化学键: 5