2-(pyridin-4-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 576780
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: C(=O)(N1CCN(Cc2sccc2)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H19N5OS/c25-19(16-12-21-18(22-13-16)15-3-5-20-6-4-15)24-9-7-23(8-10-24)14-17-2-1-11-26-17/h1-6,11-13H,7-10,14H2
• InChIKey: DFKBNLUWSLKMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(pyridin-4-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-pyridin-4-yl-5-{[4-(2-thienylmethyl)piperazin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72362727
• LogD (pH = 7.4): 1.8105127
• Log P: 1.8774217
• 摩尔折射率: 112.4009 cm^3
• 极化性: 39.00685 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4