3,5-dimethyl-6-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 438113
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(sc(c1C)C(=O)N1CC(c3n(ccn3)C)CCC1)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H21N5O2S/c1-11-13-16(20-10-22(3)17(13)24)26-14(11)18(25)23-7-4-5-12(9-23)15-19-6-8-21(15)2/h6,8,10,12H,4-5,7,9H2,1-3H3
• InChIKey: QWIOBTKTXLCIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3,5-dimethyl-6-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3,5-dimethyl-6-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81017405
• LogD (pH = 7.4): 1.4618045
• Log P: 1.4925895
• 摩尔折射率: 101.6933 cm^3
• 极化性: 36.839214 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2