methyl({4-[2-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 618324
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C27H31N5O2S/c1-30(20-24-7-4-17-35-24)19-21-8-10-23(11-9-21)34-16-12-22-6-2-3-14-31(22)27(33)25-18-26-28-13-5-15-32(26)29-25/h4-5,7-11,13,15,17-18,22H,2-3,6,12,14,16,19-20H2,1H3
• InChIKey: HNKFHUHXOFICNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-[2-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl({4-[2-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(4-{2-[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2-piperidinyl]ethoxy}phenyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6886137
• LogD (pH = 7.4): 3.4463506
• Log P: 4.5297093
• 摩尔折射率: 149.5484 cm^3
• 极化性: 52.955383 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.18
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 9