2-[4-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]phenol

• ChemBase编号: 352282
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C26H29N5O2S/c1-16-22-24(27-14-19-13-17-6-7-18(19)12-17)28-15-29-25(22)34-23(16)26(33)31-10-8-30(9-11-31)20-4-2-3-5-21(20)32/h2-7,15,17-19,32H,8-14H2,1H3,(H,27,28,29)/t17-,18+,19-/m1/s1
• InChIKey: BEINLKKCSGJKNP-CEXWTWQISA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]phenol
• IUPAC传统名: 2-[4-(4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]phenol
• 别名: 2-{4-[(4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.1981945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1552444
• LogD (pH = 7.4): 4.1563797
• Log P: 4.157091
• 摩尔折射率: 138.3045 cm^3
• 极化性: 50.82019 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 3.56
• LOG S: -6.93
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5