N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 338171
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C27H31N5O2S/c1-17-23-25(28-15-20-14-18-3-4-19(20)13-18)29-16-30-26(23)35-24(17)27(33)32-11-9-31(10-12-32)21-5-7-22(34-2)8-6-21/h3-8,16,18-20H,9-15H2,1-2H3,(H,28,29,30)/t18-,19+,20-/m1/s1
• InChIKey: SGSYNIFPAPJQJJ-HSALFYBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-6-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.05437
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.288282
• LogD (pH = 7.4): 4.3027973
• Log P: 4.302985
• 摩尔折射率: 142.7868 cm^3
• 极化性: 52.72864 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.85
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5