methyl({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 828769
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C25H27N5O2S/c1-28(17-20-8-13-33-18-20)16-19-4-2-5-22(14-19)32-21-6-11-29(12-7-21)25(31)23-15-27-30-10-3-9-26-24(23)30/h2-5,8-10,13-15,18,21H,6-7,11-12,16-17H2,1H3
• InChIKey: PKZZJZUQUURGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-(3-{[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]oxy}phenyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4740862
• LogD (pH = 7.4): 2.2468534
• Log P: 3.049488
• 摩尔折射率: 140.8907 cm^3
• 极化性: 49.273094 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.39
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7