5-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 734280
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(N1CCOCC1)C1CCN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-5-19-18-20-12-15(13-21-18)14-22-6-3-16(4-7-22)17(24)23-8-10-25-11-9-23/h12-13,16H,2-11,14H2,1H3,(H,19,20,21)
• InChIKey: QQPSAESJTMGPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6884136
• LogD (pH = 7.4): 0.023904504
• Log P: 0.51704645
• 摩尔折射率: 99.7494 cm^3
• 极化性: 37.438885 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6