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

• ChemBase编号: 583349
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(noc1CN(Cc1cnc(nc1)NC(C)C)C)C1CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN(Cc1onc(n1)C1CC1)C)C
• InChI: InChI=1S/C15H22N6O/c1-10(2)18-15-16-6-11(7-17-15)8-21(3)9-13-19-14(20-22-13)12-4-5-12/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,16,17,18)
• InChIKey: KBGKAZFDLFGXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.403022
• LogD (pH = 7.4): 1.8067844
• Log P: 1.8153638
• 摩尔折射率: 87.1515 cm^3
• 极化性: 31.690542 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: 0.7
• LOG S: -0.99
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7