1-(2-{[2-(pyridin-3-yloxy)propyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 526793
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCC(Oc1cnccc1)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C17H23N5O2/c1-13(24-15-3-2-7-18-12-15)11-20-17-19-8-4-16(21-17)22-9-5-14(23)6-10-22/h2-4,7-8,12-14,23H,5-6,9-11H2,1H3,(H,19,20,21)
• InChIKey: BGXWGZHIZRXBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.651112
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.24187864
• LogD (pH = 7.4): 0.89691144
• Log P: 1.0648128
• 摩尔折射率: 94.1426 cm^3
• 极化性: 34.825714 Å^3
• 极化表面积: 83.4 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: 1.62
• LOG S: -2.98
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 6