5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 750837
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nnc(o1)C)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C15H22N6O2/c1-11-19-20-14(23-11)10-21(2)9-12-6-16-15(17-7-12)18-8-13-4-3-5-22-13/h6-7,13H,3-5,8-10H2,1-2H3,(H,16,17,18)
• InChIKey: BIDKHGNSAQTJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629156
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.987098
• LogD (pH = 7.4): -0.54642373
• Log P: -0.53657055
• 摩尔折射率: 88.9654 cm^3
• 极化性: 32.414143 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.7
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7