N4,N4,N6-trimethyl-N6-[2-(pyrrolidin-1-ylmethyl)propyl]pyrimidine-4,6-diamine

• ChemBase编号: 490009
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(cc(ncn1)N(C)C)N(CC(CN1CCCC1)C)C
• Canonical SMILES: CC(CN1CCCC1)CN(c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C15H27N5/c1-13(11-20-7-5-6-8-20)10-19(4)15-9-14(18(2)3)16-12-17-15/h9,12-13H,5-8,10-11H2,1-4H3
• InChIKey: BEACDUOIUBFOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,N6-trimethyl-N6-[2-(pyrrolidin-1-ylmethyl)propyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4,N6-trimethyl-N6-[2-(pyrrolidin-1-ylmethyl)propyl]pyrimidine-4,6-diamine
• 别名: N,N,N'-trimethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2474382
• LogD (pH = 7.4): 0.09963933
• Log P: 2.4184635
• 摩尔折射率: 87.0484 cm^3
• 极化性: 31.863836 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.82
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6