N-[(1R,2S)-2-phenylcyclopropyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 756808
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H16N4O/c24-19(23-17-9-16(17)13-5-2-1-3-6-13)15-11-21-18(22-12-15)14-7-4-8-20-10-14/h1-8,10-12,16-17H,9H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: NUPRDYJZDQPHBJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclopropyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-phenylcyclopropyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1R*,2S*)-2-phenylcyclopropyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.198571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1430662
• LogD (pH = 7.4): 2.1512802
• Log P: 2.1513867
• 摩尔折射率: 101.7294 cm^3
• 极化性: 35.15085 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4