1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 313824
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-2-19-16-20-10-13(11-21-16)15(23)22-8-5-17(24,6-9-22)14-4-3-7-18-12-14/h3-4,7,10-12,24H,2,5-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: HRWRQXRJAGIDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.773082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4498387
• LogD (pH = 7.4): -0.3960137
• Log P: -0.395271
• 摩尔折射率: 92.5521 cm^3
• 极化性: 34.011364 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: -1.19
• LOG S: -1.88
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4