4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-(propan-2-yl)pyrimidine

• ChemBase编号: 658057
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12C(N(Cc3nc(ncc3)C(C)C)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: CC(c1nccc(n1)CN1CCc2c(C1Cc1ccccc1)nc[nH]2)C
• InChI: InChI=1S/C21H25N5/c1-15(2)21-22-10-8-17(25-21)13-26-11-9-18-20(24-14-23-18)19(26)12-16-6-4-3-5-7-16/h3-8,10,14-15,19H,9,11-13H2,1-2H3,(H,23,24)
• InChIKey: TXHRUYFVOVFLPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3057709
• LogD (pH = 7.4): 3.334528
• Log P: 3.4117305
• 摩尔折射率: 104.0242 cm^3
• 极化性: 39.844425 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.59
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5