1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 394586
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H23N5O2/c1-3-19-17-21-11-14(12-22-17)16(24)23-8-6-18(25,7-9-23)15-5-4-13(2)10-20-15/h4-5,10-12,25H,3,6-9H2,1-2H3,(H,19,21,22)
• InChIKey: CRZWPEMFNAWUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.392424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38532344
• LogD (pH = 7.4): 0.50226617
• Log P: 0.5040007
• 摩尔折射率: 97.2213 cm^3
• 极化性: 35.773445 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.38
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4