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

• ChemBase编号: 388839
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(c2ncccn2)CC(NC(=O)c2nc(nc(c2)CC(C)C)C)CCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)NC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C19H26N6O/c1-13(2)10-16-11-17(23-14(3)22-16)18(26)24-15-6-4-9-25(12-15)19-20-7-5-8-21-19/h5,7-8,11,13,15H,4,6,9-10,12H2,1-3H3,(H,24,26)
• InChIKey: LRNRKRVBDZKTND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.181164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.617089
• LogD (pH = 7.4): 2.619282
• Log P: 2.6193101
• 摩尔折射率: 101.6569 cm^3
• 极化性: 37.86716 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 3.27
• LOG S: -5.73
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4