2-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 565451
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)CC(NC(=O)c2nc(nc(c2)C)N)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H21N5O2/c1-11-6-16(23-19(20)21-11)18(26)22-14-9-17(25)24(10-14)15-7-12-4-2-3-5-13(12)8-15/h2-6,14-15H,7-10H2,1H3,(H,22,26)(H2,20,21,23)
• InChIKey: GFEKUXZMZDYLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-6-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.25074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84647506
• LogD (pH = 7.4): 0.8475561
• Log P: 0.84756994
• 摩尔折射率: 98.0115 cm^3
• 极化性: 36.53869 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.29
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3