{1-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase编号: 508814
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H25N5O/c1-12-9-13(2)21-17-15(12)16(19-11-20-17)18-6-8-22-7-4-3-5-14(22)10-23/h9,11,14,23H,3-8,10H2,1-2H3,(H,18,19,20,21)
• InChIKey: CACMRUYFQUMQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol
• 别名: (1-{2-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4496945
• LogD (pH = 7.4): 0.2886208
• Log P: 1.4830976
• 摩尔折射率: 94.48 cm^3
• 极化性: 35.298004 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.09
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5