2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 721178
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H18N6/c1-15-13-9-3-2-4-10(9)18-14(19-13)20-6-5-11-12(7-20)17-8-16-11/h8H,2-7H2,1H3,(H,16,17)(H,15,18,19)
• InChIKey: PUPFOUXATWNDAK-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}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.034372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1025572
• LogD (pH = 7.4): 0.93016464
• Log P: 1.2040657
• 摩尔折射率: 80.4043 cm^3
• 极化性: 28.431028 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.38
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2