[1-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

• ChemBase编号: 577104
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(cc(n1)C)NCCN1C(CO)CCCC1)c1cnccc1
• Canonical SMILES: OCC1CCCCN1CCNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-14-11-17(22-18(21-14)15-5-4-7-19-12-15)20-8-10-23-9-3-2-6-16(23)13-24/h4-5,7,11-12,16,24H,2-3,6,8-10,13H2,1H3,(H,20,21,22)
• InChIKey: WYBVRHDFPULKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• 别名: (1-{2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6589291
• LogD (pH = 7.4): 0.4686136
• Log P: 1.7129564
• 摩尔折射率: 107.1989 cm^3
• 极化性: 36.969513 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.78
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6