4-(6-methyl-2-propylpyrimidin-4-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 758813
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(C(=O)Nc2cnc(cc2)C)NCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCNC(C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H26N6O/c1-4-5-17-22-14(3)10-18(24-17)25-9-8-20-16(12-25)19(26)23-15-7-6-13(2)21-11-15/h6-7,10-11,16,20H,4-5,8-9,12H2,1-3H3,(H,23,26)
• InChIKey: LMKFTDIAEPWAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methyl-2-propylpyrimidin-4-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 4-(6-methyl-2-propylpyrimidin-4-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 4-(6-methyl-2-propyl-4-pyrimidinyl)-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.310178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8167741
• LogD (pH = 7.4): 1.9045651
• Log P: 2.2288337
• 摩尔折射率: 103.2054 cm^3
• 极化性: 38.55136 Å^3
• 极化表面积: 83.04 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: 1.65
• LOG S: -3.19
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5