1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one

• ChemBase编号: 327760
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(N2CCN(C(=O)CC3c4c(CC3)cccc4)CC2)cc(nc1N)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(n1)N)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-14-12-18(23-20(21)22-14)24-8-10-25(11-9-24)19(26)13-16-7-6-15-4-2-3-5-17(15)16/h2-5,12,16H,6-11,13H2,1H3,(H2,21,22,23)
• InChIKey: NSVPBAZQKJCREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
• 别名: 4-[4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-piperazinyl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5850885
• LogD (pH = 7.4): 1.7325249
• Log P: 2.423104
• 摩尔折射率: 104.1341 cm^3
• 极化性: 38.417797 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3