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

• ChemBase编号: 452936
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(c(c(nc1N)C)CCCC)NCCN1CCC(CC1)O
• Canonical SMILES: CCCCc1c(NCCN2CCC(CC2)O)nc(nc1C)N
• InChI: InChI=1S/C16H29N5O/c1-3-4-5-14-12(2)19-16(17)20-15(14)18-8-11-21-9-6-13(22)7-10-21/h13,22H,3-11H2,1-2H3,(H3,17,18,19,20)
• InChIKey: CONSOHASNNSBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178106
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9279246
• LogD (pH = 7.4): 0.05006323
• Log P: 1.2820328
• 摩尔折射率: 93.0551 cm^3
• 极化性: 34.175194 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.43
• LOG S: -1.8
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7