1-(3-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}propyl)piperidin-3-ol

• ChemBase编号: 823413
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nc(cc(n1)C)NCCCN1CC(O)CCC1)N1CCOCC1
• Canonical SMILES: OC1CCCN(C1)CCCNc1cc(C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H29N5O2/c1-14-12-16(20-17(19-14)22-8-10-24-11-9-22)18-5-3-7-21-6-2-4-15(23)13-21/h12,15,23H,2-11,13H2,1H3,(H,18,19,20)
• InChIKey: DPHDQHIYBUMCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}propyl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}propyl)piperidin-3-ol
• 别名: 1-{3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]propyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1208324
• LogD (pH = 7.4): -1.1904823
• Log P: 0.6707375
• 摩尔折射率: 97.6582 cm^3
• 极化性: 36.071617 Å^3
• 极化表面积: 73.75 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: 2
• Log P: 2.06
• LOG S: -2.39
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6