N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 841351
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: [C@@H]1(NC(=O)c2cnc(nc2)c2ccncc2)[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H17N5O/c20-17-15-4-2-1-3-13(15)9-16(17)24-19(25)14-10-22-18(23-11-14)12-5-7-21-8-6-12/h1-8,10-11,16-17H,9,20H2,(H,24,25)/t16-,17-/m0/s1
• InChIKey: AIFQBHKZYAJJGQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.220406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6609284
• LogD (pH = 7.4): -0.079149015
• Log P: 1.2577146
• 摩尔折射率: 105.164 cm^3
• 极化性: 36.669487 Å^3
• 极化表面积: 93.79 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.27
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3