N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 824756
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C18H23N5O2S/c1-13-16(10-20-17-6-7-21-23(13)17)18(24)19-8-9-26-12-15-5-4-14(25-15)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: GHJGJMSIQLBFGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.704788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4270942
• LogD (pH = 7.4): 0.3432338
• Log P: 1.1056516
• 摩尔折射率: 115.6512 cm^3
• 极化性: 39.09877 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 8