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

• ChemBase编号: 831896
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(c(c(s1)C(=O)N1CC(Cn3cncc3)CCC1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H19N5O2S/c1-11-13-15(23)19-9-20-16(13)25-14(11)17(24)22-5-2-3-12(8-22)7-21-6-4-18-10-21/h4,6,9-10,12H,2-3,5,7-8H2,1H3,(H,19,20,23)
• InChIKey: BSVXFDLUVHIBJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49964094
• LogD (pH = 7.4): 0.9623367
• Log P: 1.0322789
• 摩尔折射率: 96.9539 cm^3
• 极化性: 35.087948 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.41
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3