2-{3-[({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 732795
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2c(nc(nc2)NCC2CN(CCC2)CCO)CC1)c1ccccc1
• Canonical SMILES: OCCN1CCCC(C1)CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-12-11-24-9-4-5-16(15-24)13-21-20-22-14-19-18(23-20)8-10-25(19)17-6-2-1-3-7-17/h1-3,6-7,14,16,26H,4-5,8-13,15H2,(H,21,22,23)
• InChIKey: YDZGUVSIFCDLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)methyl]piperidin-1-yl}ethanol
• 别名: 2-(3-{[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.589209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2616764
• LogD (pH = 7.4): 0.44943196
• Log P: 1.7734749
• 摩尔折射率: 105.4394 cm^3
• 极化性: 39.43346 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.79
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6