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

• ChemBase编号: 424956
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)Cc1nocc1
• InChI: InChI=1S/C21H23N5O2S/c1-12-17-19(22-9-15-8-13-3-4-14(15)7-13)23-11-24-20(17)29-18(12)21(27)26(2)10-16-5-6-28-25-16/h3-6,11,13-15H,7-10H2,1-2H3,(H,22,23,24)/t13-,14+,15-/m1/s1
• InChIKey: ZDTQFRAQSIPLDU-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-(1,2-oxazol-3-ylmethyl)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-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-(3-isoxazolylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.054348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.891368
• LogD (pH = 7.4): 2.8928874
• Log P: 2.892907
• 摩尔折射率: 115.3074 cm^3
• 极化性: 42.1275 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: 3.05
• LOG S: -4.99
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6