N-ethyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 473164
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H23N5O2/c1-2-20-18-21-10-15(11-22-18)17(24)23-8-4-6-16(12-23)25-13-14-5-3-7-19-9-14/h3,5,7,9-11,16H,2,4,6,8,12-13H2,1H3,(H,20,21,22)
• InChIKey: YMZAHDAWIALDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.320162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7212542
• LogD (pH = 7.4): 0.78066325
• Log P: 0.78148973
• 摩尔折射率: 97.1929 cm^3
• 极化性: 35.919006 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.37
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6