N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 314845
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(cc(n1)C)NC)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CNc1nc(NC2CCCN(C2)C2Cc3c(C2)cccc3)nc(c1)C
• InChI: InChI=1S/C20H27N5/c1-14-10-19(21-2)24-20(22-14)23-17-8-5-9-25(13-17)18-11-15-6-3-4-7-16(15)12-18/h3-4,6-7,10,17-18H,5,8-9,11-13H2,1-2H3,(H2,21,22,23,24)
• InChIKey: XBIRUZHLZAUBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N~4~,6-dimethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.019478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3893125
• LogD (pH = 7.4): 1.2688056
• Log P: 2.9969044
• 摩尔折射率: 105.5386 cm^3
• 极化性: 38.664684 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.97
• LOG S: -3.19
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4