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

• ChemBase编号: 685191
• 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)NCC(CN1CCCCC1)O
• Canonical SMILES: OC(CN1CCCCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H25N5O/c1-12-8-13(2)21-17-15(12)16(19-11-20-17)18-9-14(23)10-22-6-4-3-5-7-22/h8,11,14,23H,3-7,9-10H2,1-2H3,(H,18,19,20,21)
• InChIKey: GKOGZRDHDNLAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5083275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6708201
• LogD (pH = 7.4): -0.02677497
• Log P: 1.4830976
• 摩尔折射率: 94.48 cm^3
• 极化性: 35.29799 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: 2.24
• LOG S: -2.4
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5