3-({1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 671911
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-12-21-10-16(19(26)22-12)9-17(24)23-6-5-14(11-23)7-13-3-2-4-15(8-13)18(20)25/h2-4,8,10,14H,5-7,9,11H2,1H3,(H2,20,25)(H,21,22,26)
• InChIKey: NMQJZFOMAVNZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.235145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1491178
• LogD (pH = 7.4): -0.15459299
• Log P: -0.14901382
• 摩尔折射率: 97.3758 cm^3
• 极化性: 36.730766 Å^3
• 极化表面积: 104.86 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: 0.3
• LOG S: -3.35
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5