ethyl 4-[2-(pyridin-4-yl)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase编号: 741532
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cnc(nc2)c2ccncc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H21N5O3/c1-2-26-18(25)23-9-5-15(6-10-23)22-17(24)14-11-20-16(21-12-14)13-3-7-19-8-4-13/h3-4,7-8,11-12,15H,2,5-6,9-10H2,1H3,(H,22,24)
• InChIKey: GPAIOTFIIMWCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(pyridin-4-yl)pyrimidine-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyridin-4-yl)pyrimidine-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.249903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47992998
• LogD (pH = 7.4): 0.48185843
• Log P: 0.48188365
• 摩尔折射率: 106.0461 cm^3
• 极化性: 36.690784 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.38
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5