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

• ChemBase编号: 627233
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)C
• InChI: InChI=1S/C22H25N5O2S/c1-12-6-17(29-26-12)10-27(3)22(28)19-13(2)18-20(24-11-25-21(18)30-19)23-9-16-8-14-4-5-15(16)7-14/h4-6,11,14-16H,7-10H2,1-3H3,(H,23,24,25)/t14-,15+,16-/m1/s1
• InChIKey: WDXXIBBXLGCRNJ-OWCLPIDISA-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,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-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}-N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-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}-N,5-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.054321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8612633
• LogD (pH = 7.4): 2.8627868
• Log P: 2.8628063
• 摩尔折射率: 120.2986 cm^3
• 极化性: 43.88497 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.56
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6