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

• ChemBase编号: 515244
• 分子式: C21H23N5OS2
• 平均质量: 425.57022
• 单一同位素质量: 425.13440238
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2
• InChI: InChI=1S/C21H23N5OS2/c1-11-17-19(22-7-15-6-13-3-4-14(15)5-13)24-10-25-21(17)29-18(11)20(27)23-8-16-9-28-12(2)26-16/h3-4,9-10,13-15H,5-8H2,1-2H3,(H,23,27)(H,22,24,25)/t13-,14+,15-/m1/s1
• InChIKey: ARAILJSIAVVSPJ-QLFBSQMISA-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}-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0839903
• LogD (pH = 7.4): 3.0865107
• Log P: 3.0865428
• 摩尔折射率: 118.6178 cm^3
• 极化性: 43.834354 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 4.0
• LOG S: -6.4
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6