4,5-dimethyl-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 485829
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(nc(c1C)C)N)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: Nc1nc(C)c(c(n1)N1CCN(CC1)CC1CCCO1)C
• InChI: InChI=1S/C15H25N5O/c1-11-12(2)17-15(16)18-14(11)20-7-5-19(6-8-20)10-13-4-3-9-21-13/h13H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: IMCKWYDKAJUVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4,5-dimethyl-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4,5-dimethyl-6-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.80253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0764081
• LogD (pH = 7.4): 0.72640234
• Log P: 1.5125971
• 摩尔折射率: 86.0483 cm^3
• 极化性: 31.683064 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.39
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3