2-(pyridin-3-yl)-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 822644
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: C(=O)(N1CCN(Cc2cscc2)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C19H19N5OS/c25-19(17-11-21-18(22-12-17)16-2-1-4-20-10-16)24-7-5-23(6-8-24)13-15-3-9-26-14-15/h1-4,9-12,14H,5-8,13H2
• InChIKey: OJOSJKQJTWTWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(pyridin-3-yl)-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-(3-pyridinyl)-5-{[4-(3-thienylmethyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76289487
• LogD (pH = 7.4): 1.6641444
• Log P: 1.7038251
• 摩尔折射率: 112.6168 cm^3
• 极化性: 39.005882 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: 0.59
• LOG S: -2.37
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4