2-methyl-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 342312
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: n1(c(=O)c2c(nc1C)scc2)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1c(C)nc2c(c1=O)ccs2
• InChI: InChI=1S/C19H21N5O3S/c1-12-21-18-14(5-9-28-18)19(27)24(12)11-15(25)23-7-3-4-13(10-23)16(26)17-20-6-8-22(17)2/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3
• InChIKey: WUALAHIPILWPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-3-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}thieno[2,3-d]pyrimidin-4-one
• 别名: 2-methyl-3-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.58113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5115513
• LogD (pH = 7.4): 0.52774435
• Log P: 0.5279554
• 摩尔折射率: 105.6262 cm^3
• 极化性: 39.05846 Å^3
• 极化表面积: 87.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.33
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 4