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

• ChemBase编号: 573812
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1(c(=O)c2c(nc1C)scc2)CC(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Cn1c(C)nc2c(c1=O)ccs2
• InChI: InChI=1S/C21H23N3O2S/c1-14-5-3-6-16(11-14)17-7-4-9-23(12-17)19(25)13-24-15(2)22-20-18(21(24)26)8-10-27-20/h3,5-6,8,10-11,17H,4,7,9,12-13H2,1-2H3
• InChIKey: AJXWEXDDRGDDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.223969
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9242449
• LogD (pH = 7.4): 2.9245083
• Log P: 2.9245117
• 摩尔折射率: 108.0023 cm^3
• 极化性: 40.240562 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.01
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3