(1S,4S)-2-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 495821
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2[C@@H]3C[C@@H](C2)CC3)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1C[C@@H]2C[C@@H]1CC2)C)C
• InChI: InChI=1S/C16H21N5/c1-10-15(11(2)20(3)19-10)14-6-7-17-16(18-14)21-9-12-4-5-13(21)8-12/h6-7,12-13H,4-5,8-9H2,1-3H3/t12-,13-/m0/s1
• InChIKey: BJLPUBLOPHMNAQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4274604
• LogD (pH = 7.4): 2.4299736
• Log P: 2.4300058
• 摩尔折射率: 95.0579 cm^3
• 极化性: 32.323456 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2