2,6-dimethyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide

• ChemBase编号: 342342
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: N1(c2ncccn2)CC(NC(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H20N6O/c1-11-9-14(20-12(2)19-11)15(23)21-13-5-3-8-22(10-13)16-17-6-4-7-18-16/h4,6-7,9,13H,3,5,8,10H2,1-2H3,(H,21,23)
• InChIKey: BEUAGVPKPSABRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.204213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2399008
• LogD (pH = 7.4): 1.2421414
• Log P: 1.2421701
• 摩尔折射率: 87.8804 cm^3
• 极化性: 32.358597 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.77
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 3