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

• ChemBase编号: 397369
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(ncc(CN2CC(CNC(=O)C)CC2)cn1)c1cc(ccc1)C
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-14-4-3-5-18(8-14)19-21-10-17(11-22-19)13-23-7-6-16(12-23)9-20-15(2)24/h3-5,8,10-11,16H,6-7,9,12-13H2,1-2H3,(H,20,24)
• InChIKey: APZHCVLARZWJGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.714424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.722556
• LogD (pH = 7.4): 1.0691781
• Log P: 1.9948661
• 摩尔折射率: 106.6611 cm^3
• 极化性: 37.32425 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.37
• LOG S: -2.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5