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

• ChemBase编号: 767997
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(ncc(CN2CC(NC(=O)C)CC2)cn1)N(C)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C13H21N5O/c1-10(19)16-12-4-5-18(9-12)8-11-6-14-13(15-7-11)17(2)3/h6-7,12H,4-5,8-9H2,1-3H3,(H,16,19)
• InChIKey: OBENJBTWMHSJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9201806
• LogD (pH = 7.4): -0.45120072
• Log P: -0.25197324
• 摩尔折射率: 75.5998 cm^3
• 极化性: 28.26348 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4