N-[1-({3-[6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 655338
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1cc(CN2CC(NC(=O)C)CC2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccncc1
• InChI: InChI=1S/C22H23N5O2/c1-15(28)24-19-7-10-27(14-19)13-16-3-2-4-18(11-16)22-25-20(12-21(29)26-22)17-5-8-23-9-6-17/h2-6,8-9,11-12,19H,7,10,13-14H2,1H3,(H,24,28)(H,25,26,29)
• InChIKey: WMNWGEKECDFPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({3-[6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[1-({3-[4-oxo-6-(pyridin-4-yl)-3H-pyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-{1-[3-(6-oxo-4-pyridin-4-yl-1,6-dihydropyrimidin-2-yl)benzyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.072472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0396135
• LogD (pH = 7.4): -0.29457393
• Log P: 0.048047844
• 摩尔折射率: 112.0493 cm^3
• 极化性: 42.29848 Å^3
• 极化表面积: 86.69 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.62
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5