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

• ChemBase编号: 777466
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H27N5O/c1-13-9-14(2)22-18-16(13)17(20-12-21-18)19-6-4-8-23-7-3-5-15(10-23)11-24/h9,12,15,24H,3-8,10-11H2,1-2H3,(H,19,20,21,22)
• InChIKey: DCQCXJRIFNEHFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431368
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1528778
• LogD (pH = 7.4): -0.65660375
• Log P: 1.1432432
• 摩尔折射率: 99.6844 cm^3
• 极化性: 37.140347 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: 1.3
• LOG S: -1.71
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6