N,N-diethyl-1-[4-(methylamino)pyrimidin-2-yl]piperidine-3-carboxamide

• ChemBase编号: 393971
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(ccn1)NC)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nccc(n1)NC)CC
• InChI: InChI=1S/C15H25N5O/c1-4-19(5-2)14(21)12-7-6-10-20(11-12)15-17-9-8-13(16-3)18-15/h8-9,12H,4-7,10-11H2,1-3H3,(H,16,17,18)
• InChIKey: AJBNKRNXXWJCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[4-(methylamino)pyrimidin-2-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[4-(methylamino)pyrimidin-2-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[4-(methylamino)pyrimidin-2-yl]piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26079908
• LogD (pH = 7.4): 1.3294362
• Log P: 1.4868445
• 摩尔折射率: 86.9449 cm^3
• 极化性: 31.558136 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.48
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5