2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6,7-dimethoxyquinazolin-4-amine

• ChemBase编号: 669201
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H18N6O2/c1-23-13-5-9-11(6-14(13)24-2)20-16(21-15(9)17)22-4-3-10-12(7-22)19-8-18-10/h5-6,8H,3-4,7H2,1-2H3,(H,18,19)(H2,17,20,21)
• InChIKey: TVMRRDRJABHERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6,7-dimethoxyquinazolin-4-amine
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6,7-dimethoxyquinazolin-4-amine
• 别名: 6,7-dimethoxy-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 13.034372
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1896386
• LogD (pH = 7.4): 0.81467634
• Log P: 1.0807446
• 摩尔折射率: 91.4581 cm^3
• 极化性: 34.479263 Å^3
• 极化表面积: 102.18 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: -0.43
• LOG S: -2.52
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 3