N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 857724
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H22N6O2/c1-2-3-15-14(10-18-11-21-15)17(24)19-9-13-8-16(22-12-20-13)23-4-6-25-7-5-23/h8,10-12H,2-7,9H2,1H3,(H,19,24)
• InChIKey: RCBXILUFEDXFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-propylpyrimidine-5-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.016684
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7419808
• LogD (pH = 7.4): 0.7666373
• Log P: 0.7669621
• 摩尔折射率: 95.0881 cm^3
• 极化性: 34.976826 Å^3
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.88
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 6