{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 611585
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(N2CCC(C(c3ncccc3)O)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C17H23N5O/c1-2-18-15-6-10-20-17(21-15)22-11-7-13(8-12-22)16(23)14-5-3-4-9-19-14/h3-6,9-10,13,16,23H,2,7-8,11-12H2,1H3,(H,18,20,21)
• InChIKey: SERAKOOAASACBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.5520115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.571333
• LogD (pH = 7.4): 1.6864387
• Log P: 1.8394982
• 摩尔折射率: 92.5739 cm^3
• 极化性: 34.129116 Å^3
• 极化表面积: 74.17 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.73
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5