4-(2-amino-6-methylpyrimidin-4-yl)-N-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carboxamide

• ChemBase编号: 657496
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(N2CCN(C(=O)Nc3c4c(CCC4)ccc3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(n1)N)Nc1cccc2c1CCC2
• InChI: InChI=1S/C19H24N6O/c1-13-12-17(23-18(20)21-13)24-8-10-25(11-9-24)19(26)22-16-7-3-5-14-4-2-6-15(14)16/h3,5,7,12H,2,4,6,8-11H2,1H3,(H,22,26)(H2,20,21,23)
• InChIKey: CNAVOUGIOIUYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carboxamide
• 别名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8848533
• LogD (pH = 7.4): 2.0322976
• Log P: 2.7228656
• 摩尔折射率: 105.0366 cm^3
• 极化性: 37.63167 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.53
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2