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

• ChemBase编号: 416227
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: [C@H]1(NC(=O)c2cnc(nc2)c2cnccc2)[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1cnc(nc1)c1cccnc1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-13(27)25-18-9-14-5-2-3-7-17(14)19(18)26-21(28)16-11-23-20(24-12-16)15-6-4-8-22-10-15/h2-8,10-12,18-19H,9H2,1H3,(H,25,27)(H,26,28)/t18-,19-/m1/s1
• InChIKey: BEFFFNKMRIEFKV-RTBURBONSA-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-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.50248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1267418
• LogD (pH = 7.4): 1.134955
• Log P: 1.1350614
• 摩尔折射率: 114.6078 cm^3
• 极化性: 40.034267 Å^3
• 极化表面积: 96.87 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4