N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 659614
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1(c2c(nc(nc2)NCc2n(cnc2)CCOC)CC1)c1ccccc1
• Canonical SMILES: COCCn1cncc1CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-26-10-9-24-14-20-11-16(24)12-21-19-22-13-18-17(23-19)7-8-25(18)15-5-3-2-4-6-15/h2-6,11,13-14H,7-10,12H2,1H3,(H,21,22,23)
• InChIKey: VDUPGPVVNBHORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.533067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.155538
• LogD (pH = 7.4): 1.6057407
• Log P: 1.6373181
• 摩尔折射率: 102.3619 cm^3
• 极化性: 37.67016 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.9
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7