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

• ChemBase编号: 638933
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)N1CCCC1
• InChI: InChI=1S/C20H24N4OS/c1-12-16-18(21-10-15-9-13-4-5-14(15)8-13)22-11-23-19(16)26-17(12)20(25)24-6-2-3-7-24/h4-5,11,13-15H,2-3,6-10H2,1H3,(H,21,22,23)/t13-,14+,15-/m1/s1
• InChIKey: GDFXONBTGWRCIC-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-(pyrrolidine-1-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-(pyrrolidine-1-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-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.054508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1266735
• LogD (pH = 7.4): 3.1281946
• Log P: 3.128214
• 摩尔折射率: 107.316 cm^3
• 极化性: 39.478127 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4