2-{2-methyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 609921
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(N2C(c3nonc3C)CCC2)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCC1c1nonc1C
• InChI: InChI=1S/C14H20N6O/c1-9-14(19-21-18-9)12-4-3-7-20(12)13-8-11(5-6-15)16-10(2)17-13/h8,12H,3-7,15H2,1-2H3
• InChIKey: BLURMRHVLROWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0760715
• LogD (pH = 7.4): -0.89120543
• Log P: 1.2474273
• 摩尔折射率: 81.0782 cm^3
• 极化性: 29.70863 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.32
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4