(1S,4S)-2-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 608377
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: c12c(N3[C@H]4C[C@H](NC4)C3)ncnc1sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C14H18N4S/c1-3-11-8(2)19-14-12(11)13(16-7-17-14)18-6-9-4-10(18)5-15-9/h7,9-10,15H,3-6H2,1-2H3/t9-,10-/m0/s1
• InChIKey: KBBAMNQZPPCULB-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-2,5-diazabicyclo[2.2.1]heptane
• 别名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.117545575
• LogD (pH = 7.4): 0.9200441
• Log P: 3.0716152
• 摩尔折射率: 78.4478 cm^3
• 极化性: 29.825363 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 1.81
• LOG S: -1.74
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2