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

• ChemBase编号: 588195
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1nn2c(c1)CNCC2)C
• Canonical SMILES: CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O/c1-22(10-12-8-13-9-18-6-7-23(13)21-12)11-16-19-15-5-3-2-4-14(15)17(24)20-16/h2-5,8,18H,6-7,9-11H2,1H3,(H,19,20,24)
• InChIKey: XTPLFHGRTGIRGP-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}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}-3H-quinazolin-4-one
• 别名: 2-{[methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.661067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9446518
• LogD (pH = 7.4): -0.2236962
• Log P: 0.20556906
• 摩尔折射率: 104.9692 cm^3
• 极化性: 34.67348 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: -0.13
• LOG S: -2.77
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4