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

• ChemBase编号: 478707
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(noc1CN(Cc1cnc(nc1)NCC1OCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H24N6O2/c1-26(14-18-24-19(25-28-18)16-6-3-2-4-7-16)13-15-10-21-20(22-11-15)23-12-17-8-5-9-27-17/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3,(H,21,22,23)
• InChIKey: GDYRSXHKWDJXAS-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.7393737
• LogD (pH = 7.4): 2.4746351
• Log P: 2.4999456
• 摩尔折射率: 119.6263 cm^3
• 极化性: 40.880287 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.98
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 8