4-methyl-2-propyl-6-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 744031
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H23N5O/c1-3-5-15-20-13(2)12-16(21-15)22-10-6-14(7-11-22)23-17-18-8-4-9-19-17/h4,8-9,12,14H,3,5-7,10-11H2,1-2H3
• InChIKey: LEGVWKKIXCPSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-propyl-6-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-propyl-6-[4-(pyrimidin-2-yloxy)piperidin-1-yl]pyrimidine
• 别名: 4-methyl-2-propyl-6-[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): 1.6521052
• LogD (pH = 7.4): 2.8408985
• Log P: 2.9388094
• 摩尔折射率: 90.5027 cm^3
• 极化性: 33.858406 Å^3
• 极化表面积: 64.03 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: 0
• Log P: 3.16
• LOG S: -4.18
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5