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

• ChemBase编号: 718413
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(onc1C)CN(Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-13-21-16(24-22-13)12-23(2)11-15-9-19-17(20-10-15)18-8-14-6-4-3-5-7-14/h3-7,9-10H,8,11-12H2,1-2H3,(H,18,19,20)
• InChIKey: BDFFSUVQFQWLQU-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.6483307
• LogD (pH = 7.4): 2.0569873
• Log P: 2.0657291
• 摩尔折射率: 95.1975 cm^3
• 极化性: 34.627018 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.94
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7