N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 376390
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CCC(C(=O)NCc2nc(cc(n2)C)C)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H26N4O/c1-11(2)20-7-5-14(6-8-20)16(21)17-10-15-18-12(3)9-13(4)19-15/h9,11,14H,5-8,10H2,1-4H3,(H,17,21)
• InChIKey: RFKMKCKJVZOXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.402689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3662121
• LogD (pH = 7.4): -0.95371485
• Log P: 1.108496
• 摩尔折射率: 84.2269 cm^3
• 极化性: 32.484734 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4