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

• ChemBase编号: 502835
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NC[C@H]1C[C@H]3C[C@@H]1C=C3)ncn2)CC(=C)C
• InChI: InChI=1S/C22H28N4OS/c1-5-26(11-13(2)3)22(27)19-14(4)18-20(24-12-25-21(18)28-19)23-10-17-9-15-6-7-16(17)8-15/h6-7,12,15-17H,2,5,8-11H2,1,3-4H3,(H,23,24,25)/t15-,16+,17-/m1/s1
• InChIKey: BLXHLSIXDAPRQS-IXDOHACOSA-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-ethyl-5-methyl-N-(2-methylprop-2-en-1-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-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-N-ethyl-5-methyl-N-(2-methyl-2-propen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.0542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.052298
• LogD (pH = 7.4): 4.0538163
• Log P: 4.0538354
• 摩尔折射率: 117.9683 cm^3
• 极化性: 43.642384 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6