5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 832340
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: c1(nn2c(c1)CN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC2)C(=O)O
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C14H19N5O3S/c1-8-4-9(16-14(23)15-8)5-12(20)18-2-3-19-10(7-18)6-11(17-19)13(21)22/h6,8-9H,2-5,7H2,1H3,(H,21,22)(H2,15,16,23)/t8-,9+/m1/s1
• InChIKey: FMQBZPUQUUEHCT-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-{[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.165071
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.672917
• LogD (pH = 7.4): -3.8136957
• Log P: -0.36218712
• 摩尔折射率: 98.6206 cm^3
• 极化性: 33.425564 Å^3
• 极化表面积: 99.49 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: 4
• 质子供体: 3
• Log P: -0.03
• LOG S: -2.95
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 3