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

• ChemBase编号: 556995
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c12c([nH]cn1)CCN(C2)Cc1nc(cc(n1)C)c1ccccc1
• Canonical SMILES: Cc1nc(CN2CCc3c(C2)nc[nH]3)nc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5/c1-13-9-16(14-5-3-2-4-6-14)22-18(21-13)11-23-8-7-15-17(10-23)20-12-19-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,19,20)
• InChIKey: KLRCKWIMRCOREO-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-ylmethyl}-4-methyl-6-phenylpyrimidine
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-4-methyl-6-phenylpyrimidine
• 别名: 5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9307718
• LogD (pH = 7.4): 2.0046217
• Log P: 2.0953143
• 摩尔折射率: 90.4741 cm^3
• 极化性: 35.776115 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.2
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3