N,N-dimethyl-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-amine

• ChemBase编号: 741694
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(N2CC(CC2)N(C)C)nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(C1)N(C)C
• InChI: InChI=1S/C14H24N4/c1-5-6-13-15-11(2)9-14(16-13)18-8-7-12(10-18)17(3)4/h9,12H,5-8,10H2,1-4H3
• InChIKey: VOHIJMVYNQULDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9165691
• LogD (pH = 7.4): 0.84070134
• Log P: 2.6145468
• 摩尔折射率: 76.4939 cm^3
• 极化性: 28.733715 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.38
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4