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

• ChemBase编号: 776286
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(N2Cc3c([nH]cn3)CC2)nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H19N5/c1-3-4-13-17-10(2)7-14(18-13)19-6-5-11-12(8-19)16-9-15-11/h7,9H,3-6,8H2,1-2H3,(H,15,16)
• InChIKey: BGSIKTBJYUWDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6-methyl-2-propylpyrimidine
• 别名: 5-(6-methyl-2-propylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.035461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.055732433
• LogD (pH = 7.4): 1.9110175
• Log P: 2.0588717
• 摩尔折射率: 76.2509 cm^3
• 极化性: 28.00843 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3