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

• ChemBase编号: 426893
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)C)C
• InChI: InChI=1S/C21H28N4OS/c1-12(2)10-25(4)21(26)18-13(3)17-19(23-11-24-20(17)27-18)22-9-16-8-14-5-6-15(16)7-14/h5-6,11-12,14-16H,7-10H2,1-4H3,(H,22,23,24)/t14-,15+,16-/m1/s1
• InChIKey: NFGKRFHOOXMRMG-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-(2-methylpropyl)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-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-isobutyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.054758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9651763
• LogD (pH = 7.4): 3.9667
• Log P: 3.9667196
• 摩尔折射率: 113.5192 cm^3
• 极化性: 42.043484 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5