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

• ChemBase编号: 614433
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCOCC1
• InChI: InChI=1S/C20H24N4O2S/c1-12-16-18(21-10-15-9-13-2-3-14(15)8-13)22-11-23-19(16)27-17(12)20(25)24-4-6-26-7-5-24/h2-3,11,13-15H,4-10H2,1H3,(H,21,22,23)/t13-,14+,15-/m1/s1
• InChIKey: FGZAJWLSLLUNQM-QLFBSQMISA-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]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-methyl-6-(4-morpholinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.054266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5023782
• LogD (pH = 7.4): 2.5038965
• Log P: 2.503916
• 摩尔折射率: 108.8495 cm^3
• 极化性: 40.187584 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4