1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 662007
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-20-18(25)17-9-5-6-10-24(17)14-16-12-22-19(23-13-16)21-11-15-7-3-2-4-8-15/h2-4,7-8,12-13,17H,5-6,9-11,14H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: HPPTYPCUMIAMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• 别名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5720448
• LogD (pH = 7.4): 1.7401631
• Log P: 1.8242086
• 摩尔折射率: 100.7082 cm^3
• 极化性: 37.846405 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.47
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6