6-tert-butyl-3-(pyrrolidin-3-yl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 557414
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c12c(=O)n(cnc2cc(s1)C(C)(C)C)C1CCNC1
• Canonical SMILES: O=c1c2sc(cc2ncn1C1CNCC1)C(C)(C)C
• InChI: InChI=1S/C14H19N3OS/c1-14(2,3)11-6-10-12(19-11)13(18)17(8-16-10)9-4-5-15-7-9/h6,8-9,15H,4-5,7H2,1-3H3
• InChIKey: CIZULVMVSOZTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-(pyrrolidin-3-yl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-3-(pyrrolidin-3-yl)thieno[3,2-d]pyrimidin-4-one
• 别名: 6-tert-butyl-3-pyrrolidin-3-ylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1021395
• LogD (pH = 7.4): -0.48946458
• Log P: 2.1225934
• 摩尔折射率: 78.427 cm^3
• 极化性: 29.116568 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.77
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2