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

• ChemBase编号: 472358
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H23N5O/c1-11-8-12(2)20-15-13(11)14(18-10-19-15)17-9-16(22)4-6-21(3)7-5-16/h8,10,22H,4-7,9H2,1-3H3,(H,17,18,19,20)
• InChIKey: AKSJSFUXHRXQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5139406
• LogD (pH = 7.4): -0.7953575
• Log P: 0.50489473
• 摩尔折射率: 89.9894 cm^3
• 极化性: 33.45612 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -0.67
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3