5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 751258
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-13-9-16(23-26-13)17-6-2-3-8-24(17)19(25)15-11-21-18(22-12-15)14-5-4-7-20-10-14/h4-5,7,9-12,17H,2-3,6,8H2,1H3
• InChIKey: RWDFVPFFMYREPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8795351
• LogD (pH = 7.4): 1.8877436
• Log P: 1.8878496
• 摩尔折射率: 107.4177 cm^3
• 极化性: 36.586727 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.36
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3