1-(2-{[2-(morpholin-4-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 828908
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCN1CCOCC1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCN1CCOCC1
• InChI: InChI=1S/C15H25N5O2/c21-13-2-6-20(7-3-13)14-1-4-16-15(18-14)17-5-8-19-9-11-22-12-10-19/h1,4,13,21H,2-3,5-12H2,(H,16,17,18)
• InChIKey: ZRSYLIHGMKCVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(morpholin-4-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[2-(morpholin-4-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-{2-[(2-morpholin-4-ylethyl)amino]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.987319
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5642874
• LogD (pH = 7.4): -0.042627733
• Log P: 0.022004656
• 摩尔折射率: 88.4221 cm^3
• 极化性: 32.475277 Å^3

Provided by Chembridge

• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.05