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

• ChemBase编号: 584491
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C14H15N5O/c15-11-3-4-12(11)19-14(20)10-7-17-13(18-8-10)9-2-1-5-16-6-9/h1-2,5-8,11-12H,3-4,15H2,(H,19,20)/t11-,12+/m1/s1
• InChIKey: QLTQLQFWCRQMIW-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.185949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2327256
• LogD (pH = 7.4): -1.9513842
• Log P: -0.124940164
• 摩尔折射率: 84.7828 cm^3
• 极化性: 28.921953 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: -0.7
• LOG S: -1.88
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3