(1-{2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]ethyl}piperidin-4-yl)methanol

• ChemBase编号: 338103
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(c(c(nc1N)CC)C)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNc1nc(N)nc(c1C)CC
• InChI: InChI=1S/C15H27N5O/c1-3-13-11(2)14(19-15(16)18-13)17-6-9-20-7-4-12(10-21)5-8-20/h12,21H,3-10H2,1-2H3,(H3,16,17,18,19)
• InChIKey: VQFIWPMLXZGIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]ethyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]ethyl}piperidin-4-yl)methanol
• 别名: (1-{2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]ethyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.4652
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.006031
• LogD (pH = 7.4): -0.1086297
• Log P: 1.1094635
• 摩尔折射率: 88.697 cm^3
• 极化性: 32.335773 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.04
• LOG S: -1.28
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6