N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 769956
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C19H25N5O/c1-20-19-22-10-14(11-23-19)13-24(2)18(25)16-7-5-15(6-8-16)17-4-3-9-21-12-17/h5-8,10-11,17,21H,3-4,9,12-13H2,1-2H3,(H,20,22,23)
• InChIKey: DAHAWDRSBYCFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(piperidin-3-yl)benzamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8131968
• LogD (pH = 7.4): -1.099336
• Log P: 1.4067838
• 摩尔折射率: 101.6905 cm^3
• 极化性: 37.550274 Å^3
• 极化表面积: 70.15 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: 0.54
• LOG S: -2.14
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5