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

• ChemBase编号: 452741
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H23N5O2/c1-10-7-11(2)19-14(18-10)8-17-15(22)12-3-5-20(6-4-12)9-13(16)21/h7,12H,3-6,8-9H2,1-2H3,(H2,16,21)(H,17,22)
• InChIKey: IXMQNTFZWCKGEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.161514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7582815
• LogD (pH = 7.4): -1.1910379
• Log P: -0.9195159
• 摩尔折射率: 82.9663 cm^3
• 极化性: 31.88261 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -1.91
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5