N-ethyl-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 566181
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(N2CCC(Oc3ncccn3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C15H20N6O/c1-2-16-13-4-9-17-14(20-13)21-10-5-12(6-11-21)22-15-18-7-3-8-19-15/h3-4,7-9,12H,2,5-6,10-11H2,1H3,(H,16,17,20)
• InChIKey: FQVZKMRQWPIOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidin-4-amine
• 别名: N-ethyl-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.45001125
• LogD (pH = 7.4): 1.5161874
• Log P: 1.6680958
• 摩尔折射率: 86.9473 cm^3
• 极化性: 31.48387 Å^3
• 极化表面积: 76.06 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: 1
• Log P: 2.44
• LOG S: -3.48
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 5