1-(2-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 431132
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nccc(n1)N1CCCC(C1)O)CC
• InChI: InChI=1S/C15H27N5O/c1-3-19(4-2)11-9-17-15-16-8-7-14(18-15)20-10-5-6-13(21)12-20/h7-8,13,21H,3-6,9-12H2,1-2H3,(H,16,17,18)
• InChIKey: KIKCGZRCZSKXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.765166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.443755
• LogD (pH = 7.4): -0.40729952
• Log P: 1.4115239
• 摩尔折射率: 88.624 cm^3
• 极化性: 32.488853 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.39
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7