4-[(2-methylphenyl)sulfanyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine

• ChemBase编号: 381342
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H22N4OS/c1-14-5-3-4-6-18(14)26-16-8-11-23(12-9-16)20(25)17-13-21-19-7-10-22-24(19)15(17)2/h3-7,10,13,16H,8-9,11-12H2,1-2H3
• InChIKey: BWFMJEGUIBZRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• 别名: 7-methyl-6-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.894453
• LogD (pH = 7.4): 2.894491
• Log P: 2.8944914
• 摩尔折射率: 117.2146 cm^3
• 极化性: 39.868237 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.35
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3