N-methyl-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 475095
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-11(2)14-17-8-7-12(18-14)10-19-9-5-4-6-13(19)15(20)16-3/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,16,20)
• InChIKey: FTQVCYLVYIAVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.32

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.386899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1776916
• LogD (pH = 7.4): 1.7537137
• Log P: 1.7693235
• 摩尔折射率: 79.2594 cm^3
• 极化性: 30.72101 Å^3
• 极化表面积: 58.12 Å^2