3-[({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(prop-2-en-1-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 347161
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c12c(cnn1cc(cn2)CN(C1CS(=O)(=O)CC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c1-2-9-23(18-8-10-27(25,26)15-18)13-16-11-21-20-19(12-22-24(20)14-16)17-6-4-3-5-7-17/h2-7,11-12,14,18H,1,8-10,13,15H2
• InChIKey: MROLAACZROUVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(prop-2-en-1-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(prop-2-en-1-yl)amino]-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]tetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4036117
• LogD (pH = 7.4): 1.7462243
• Log P: 1.7529281
• 摩尔折射率: 117.1662 cm^3
• 极化性: 42.799976 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.89
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 6