N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 583735
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: [C@H]1(NC(=O)c2cnc(nc2)NCC)[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-3-19-18-20-9-13(10-21-18)17(25)23-16-14-7-5-4-6-12(14)8-15(16)22-11(2)24/h4-7,9-10,15-16H,3,8H2,1-2H3,(H,22,24)(H,23,25)(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: YFJSDTSTIQXINC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.365815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.53809327
• LogD (pH = 7.4): 0.5381813
• Log P: 0.5381825
• 摩尔折射率: 96.242 cm^3
• 极化性: 35.492043 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5