6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N,5-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 629237
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(c(c2c(s1)ncnc2NC)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: CNc1ncnc2c1c(C)c(s2)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C15H18N4OS/c1-8-11-13(16-2)17-7-18-14(11)21-12(8)15(20)19-6-9-3-4-10(19)5-9/h7,9-10H,3-6H2,1-2H3,(H,16,17,18)
• InChIKey: BZBRIKLAXACDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N,5-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N,5-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N,5-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.104238
• LogD (pH = 7.4): 2.1058636
• Log P: 2.1058843
• 摩尔折射率: 84.7716 cm^3
• 极化性: 31.258518 Å^3
• 极化表面积: 58.12 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: 1.91
• LOG S: -3.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1