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

• ChemBase编号: 418068
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H18N6O/c26-19(16-13-22-18(23-14-16)15-1-5-20-6-2-15)25-11-9-24(10-12-25)17-3-7-21-8-4-17/h1-8,13-14H,9-12H2
• InChIKey: RPHHSFDUQSSZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(pyridin-4-yl)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-pyridin-4-yl-5-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.009576908
• LogD (pH = 7.4): 0.14978442
• Log P: 1.0029805
• 摩尔折射率: 109.24 cm^3
• 极化性: 37.22486 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.6
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3