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

• ChemBase编号: 507973
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(noc1C(C)C)CN(Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-14(2)18-23-17(24-26-18)13-25(3)12-16-10-21-19(22-11-16)20-9-15-7-5-4-6-8-15/h4-8,10-11,14H,9,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: RTLFPBHSXDRCAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.136384
• LogD (pH = 7.4): 3.2497065
• Log P: 3.2513604
• 摩尔折射率: 104.3989 cm^3
• 极化性: 38.30618 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.9
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 8