1-methyl-5-({4-oxo-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 688017
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c12c(ncn(c1=O)CC1N(C(=O)CC1)C)sc(c2)CCC
• Canonical SMILES: CN1C(Cn2cnc3c(c2=O)cc(s3)CCC)CCC1=O
• InChI: InChI=1S/C15H19N3O2S/c1-3-4-11-7-12-14(21-11)16-9-18(15(12)20)8-10-5-6-13(19)17(10)2/h7,9-10H,3-6,8H2,1-2H3
• InChIKey: PIEMLCYQFOTPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-({4-oxo-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-({4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 3-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-6-propylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9611342
• LogD (pH = 7.4): 1.9621499
• Log P: 1.9621629
• 摩尔折射率: 83.0989 cm^3
• 极化性: 30.690226 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4