4-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 330733
• 分子式: C13H23N5
• 平均质量: 249.35522
• 单一同位素质量: 249.19534576
• SMILES: n1c(N2CC(CC2)N(CC)CC)cc(nc1N)C
• Canonical SMILES: CCN(C1CCN(C1)c1cc(C)nc(n1)N)CC
• InChI: InChI=1S/C13H23N5/c1-4-17(5-2)11-6-7-18(9-11)12-8-10(3)15-13(14)16-12/h8,11H,4-7,9H2,1-3H3,(H2,14,15,16)
• InChIKey: YJFYCDVQSYBHPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.020414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8132071
• LogD (pH = 7.4): -1.4540908
• Log P: 1.4139293
• 摩尔折射率: 76.7852 cm^3
• 极化性: 28.105688 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 1.34
• LOG S: -1.37
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4