4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-[(2,3-dimethoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 772162
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C25H28N4O3S/c1-14-20-23(26-12-18-10-15-7-8-16(18)9-15)28-13-29-25(20)33-22(14)24(30)27-11-17-5-4-6-19(31-2)21(17)32-3/h4-8,13,15-16,18H,9-12H2,1-3H3,(H,27,30)(H,26,28,29)/t15-,16+,18-/m1/s1
• InChIKey: ABQGOJBRXQAEIP-SOLBZPMBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-[(2,3-dimethoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-[(2,3-dimethoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-(2,3-dimethoxybenzyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9063113
• LogD (pH = 7.4): 3.9078512
• Log P: 3.907871
• 摩尔折射率: 132.4173 cm^3
• 极化性: 49.315624 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.82
• LOG S: -6.29
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6