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

• ChemBase编号: 742224
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)C)C
• InChI: InChI=1S/C20H26N4OS/c1-11(2)24(4)20(25)17-12(3)16-18(22-10-23-19(16)26-17)21-9-15-8-13-5-6-14(15)7-13/h5-6,10-11,13-15H,7-9H2,1-4H3,(H,21,22,23)/t13-,14+,15-/m1/s1
• InChIKey: LAQQMBFNCZCHKL-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}-N,5-dimethyl-N-(propan-2-yl)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-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.054537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4942586
• LogD (pH = 7.4): 3.49578
• Log P: 3.4957993
• 摩尔折射率: 108.9424 cm^3
• 极化性: 40.203316 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4