5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 664687
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(c2sccc2)ncc(CN2CCC(CCn3nccc3)CC2)cn1
• Canonical SMILES: c1cnn(c1)CCC1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H23N5S/c1-3-18(25-12-1)19-20-13-17(14-21-19)15-23-9-4-16(5-10-23)6-11-24-8-2-7-22-24/h1-3,7-8,12-14,16H,4-6,9-11,15H2
• InChIKey: ZUMLEYKXCULSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(thiophen-2-yl)pyrimidine
• 别名: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.087443575
• LogD (pH = 7.4): 1.8753245
• Log P: 2.915978
• 摩尔折射率: 123.4864 cm^3
• 极化性: 39.33598 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.79
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6