N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 330145
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1(nc(ncc1CC)C)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCc1cnc(nc1NC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N4/c1-3-16-13-22-15(2)23-21(16)24-19-9-6-10-25(14-19)20-11-17-7-4-5-8-18(17)12-20/h4-5,7-8,13,19-20H,3,6,9-12,14H2,1-2H3,(H,22,23,24)
• InChIKey: FPVWBAAAMBLZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-ethyl-2-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.247114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42788
• LogD (pH = 7.4): 2.484716
• Log P: 4.187146
• 摩尔折射率: 105.0739 cm^3
• 极化性: 39.302254 Å^3
• 极化表面积: 41.05 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: 4.49
• LOG S: -4.48
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4