3-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 788492
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)Cn1cnc2c(c1=O)scc2)CC=C)C
• InChI: InChI=1S/C20H23N3O2S/c1-4-6-15-10-14(3)11-16(7-5-2)23(15)18(24)12-22-13-21-17-8-9-26-19(17)20(22)25/h4-5,8-10,13,15-16H,1-2,6-7,11-12H2,3H3/t15-,16-/m0/s1
• InChIKey: DDNPFIKWSUSTKO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-{2-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 3.0267606
• Log P: 3.0267615
• 摩尔折射率: 106.9486 cm^3
• 极化性: 39.197872 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.120926
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0266914

Provided by Chembridge

• Log P: 3.41
• LOG S: -4.8
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0