3-[(dimethylamino)methyl]-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 583298
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(ncc(CN2CC(CN(C)C)(O)CCC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C16H29N5O/c1-4-7-17-15-18-9-14(10-19-15)11-21-8-5-6-16(22,13-21)12-20(2)3/h9-10,22H,4-8,11-13H2,1-3H3,(H,17,18,19)
• InChIKey: KFHPBPIOEJIHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[2-(propylamino)-5-pyrimidinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.035366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4648564
• LogD (pH = 7.4): -1.298907
• Log P: 0.7399025
• 摩尔折射率: 92.0896 cm^3
• 极化性: 34.716373 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -0.87
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7