6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-N-[(4-phenyloxan-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 852959
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)N1CC2CC1CC2
• InChI: InChI=1S/C26H30N4O2S/c1-17-21-23(27-15-26(9-11-32-12-10-26)19-5-3-2-4-6-19)28-16-29-24(21)33-22(17)25(31)30-14-18-7-8-20(30)13-18/h2-6,16,18,20H,7-15H2,1H3,(H,27,28,29)
• InChIKey: DCDODQQAVJVNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-N-[(4-phenyloxan-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-N-[(4-phenyloxan-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-5-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.603926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0379567
• LogD (pH = 7.4): 4.039457
• Log P: 4.039476
• 摩尔折射率: 132.5582 cm^3
• 极化性: 49.925335 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5