4-methyl-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 509879
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(N2CCC(Oc3ncccn3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C14H17N5O/c1-11-3-8-15-13(18-11)19-9-4-12(5-10-19)20-14-16-6-2-7-17-14/h2-3,6-8,12H,4-5,9-10H2,1H3
• InChIKey: XIXGAYFPBJFTAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3573093
• LogD (pH = 7.4): 1.3751893
• Log P: 1.3754224
• 摩尔折射率: 76.2829 cm^3
• 极化性: 28.424799 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.9
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 3