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

• ChemBase编号: 433967
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(c2ncnn2C)ccn1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C13H16N6/c1-18-12(15-8-16-18)11-4-5-14-13(17-11)19-7-9-2-3-10(19)6-9/h4-5,8-10H,2-3,6-7H2,1H3/t9-,10-/m0/s1
• InChIKey: AKEPVFPGRBFRMG-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7897279
• LogD (pH = 7.4): 1.7900949
• Log P: 1.7900995
• 摩尔折射率: 94.4562 cm^3
• 极化性: 27.243317 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.38
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2