2-(pyridin-4-yl)-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 494904
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccnc1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H19N5O2/c27-19(16-3-1-7-23-11-16)17-4-2-10-26(14-17)21(28)18-12-24-20(25-13-18)15-5-8-22-9-6-15/h1,3,5-9,11-13,17H,2,4,10,14H2
• InChIKey: DHFMIAWUQCDJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(pyridin-4-yl)-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]pyrimidine
• 别名: 3-pyridinyl(1-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.843895
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0052409
• LogD (pH = 7.4): 1.0146502
• Log P: 1.0147713
• 摩尔折射率: 114.7364 cm^3
• 极化性: 39.828274 Å^3
• 极化表面积: 88.94 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: 6
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.23
• 极化表面积: 88.94 Å^2
• 可自由旋转的化学键: 4