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

• ChemBase编号: 794235
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: N1(c2c(CNc3ncnc(c3)NC(C)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ncnc(c1)NC(C)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)23-17-9-16(21-12-22-17)20-10-14-5-3-7-19-18(14)24-8-4-6-15(25)11-24/h3,5,7,9,12-13,15,25H,4,6,8,10-11H2,1-2H3,(H2,20,21,22,23)
• InChIKey: ZSDPYZTZGZSDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.110172 Å^3
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.869768
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.22836328
• LogD (pH = 7.4): 1.7291844
• Log P: 1.9423543
• 摩尔折射率: 103.6056 cm^3

Provided by Chembridge

• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.81