N-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 856870
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(ncc(CN2CC(NC(=O)C)CC2)cn1)c1ncccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H19N5O/c1-12(22)20-14-5-7-21(11-14)10-13-8-18-16(19-9-13)15-4-2-3-6-17-15/h2-4,6,8-9,14H,5,7,10-11H2,1H3,(H,20,22)
• InChIKey: QITIJOJZIUTFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-{1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.258699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4387221
• LogD (pH = 7.4): 0.18733455
• Log P: 0.5219869
• 摩尔折射率: 94.1074 cm^3
• 极化性: 32.81955 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4