N-[(1R,2R)-1-[(6-cyclopropylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl]acetamide

• ChemBase编号: 399285
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: [C@@H]1([C@H](NC(=O)C)Cc2c1cccc2)Nc1cc(C2CC2)ncn1
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1Nc1ncnc(c1)C1CC1)cccc2
• InChI: InChI=1S/C18H20N4O/c1-11(23)21-16-8-13-4-2-3-5-14(13)18(16)22-17-9-15(12-6-7-12)19-10-20-17/h2-5,9-10,12,16,18H,6-8H2,1H3,(H,21,23)(H,19,20,22)/t16-,18-/m1/s1
• InChIKey: POQOAXOAGNKZET-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-1-[(6-cyclopropylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl]acetamide
• IUPAC传统名: N-[(1R,2R)-1-[(6-cyclopropylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl]acetamide
• 别名: N-{(1R,2R)-1-[(6-cyclopropylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.214757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5933486
• LogD (pH = 7.4): 1.9273473
• Log P: 1.9338961
• 摩尔折射率: 89.8765 cm^3
• 极化性: 33.665733 Å^3
• 极化表面积: 66.91 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: -2.79
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4