(1S,4S)-2-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 735863
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(c2cn(nc2)C)c(cn1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H19N5/c1-10-6-16-15(20-8-11-3-4-13(20)5-11)18-14(10)12-7-17-19(2)9-12/h6-7,9,11,13H,3-5,8H2,1-2H3/t11-,13-/m0/s1
• InChIKey: XEXYFMVDQUZNLK-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[5-methyl-4-(1-methyl-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): 2.611529
• LogD (pH = 7.4): 2.6124835
• Log P: 2.6124957
• 摩尔折射率: 90.3579 cm^3
• 极化性: 30.562572 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: 2.15
• LOG S: -3.0
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2