N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 478426
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(ncsc1)C(=O)NCc1c(N2CCN(c3ncccc3)CC2)nccc1
• Canonical SMILES: O=C(c1cscn1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H20N6OS/c26-19(16-13-27-14-23-16)22-12-15-4-3-7-21-18(15)25-10-8-24(9-11-25)17-5-1-2-6-20-17/h1-7,13-14H,8-12H2,(H,22,26)
• InChIKey: IMGGRBBTRGGZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.347147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8697769
• LogD (pH = 7.4): 2.3515801
• Log P: 2.4165323
• 摩尔折射率: 106.7725 cm^3
• 极化性: 39.1238 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.31
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5