1-(4-cyclobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 532881
• 分子式: C13H20N4
• 平均质量: 232.3247
• 单一同位素质量: 232.16879666
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1nc(cc(n1)C)C1CCC1
• InChI: InChI=1S/C13H20N4/c1-9-7-12(10-3-2-4-10)16-13(15-9)17-6-5-11(14)8-17/h7,10-11H,2-6,8,14H2,1H3
• InChIKey: IERLVDRURRWREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-amine
• 别名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.538386
• LogD (pH = 7.4): -0.8572861
• Log P: 1.4748886
• 摩尔折射率: 68.7965 cm^3
• 极化性: 26.162306 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.72
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2