2-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 331652
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(Cc1nn2c(c1)CNCC2)C
• Canonical SMILES: CN(Cc1cc2n(n1)CCNC2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N6OS/c1-20(8-10-6-11-7-16-3-4-21(11)19-10)9-13-17-12-2-5-23-14(12)15(22)18-13/h2,5-6,16H,3-4,7-9H2,1H3,(H,17,18,22)
• InChIKey: GBZIGFNXQQFWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0239832
• LogD (pH = 7.4): -0.31738245
• Log P: -0.07084922
• 摩尔折射率: 101.8591 cm^3
• 极化性: 33.387054 Å^3
• 极化表面积: 74.55 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: 2
• Log P: -0.53
• LOG S: -2.47
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4