2,4-dimethyl-5-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidine

• ChemBase编号: 378526
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C18H18N6O/c1-11-13(9-20-12(2)23-11)18(25)24-8-6-14-16(22-10-21-14)17(24)15-5-3-4-7-19-15/h3-5,7,9-10,17H,6,8H2,1-2H3,(H,21,22)
• InChIKey: AATDJDWGAJEBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-4-(2-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.082273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26242608
• LogD (pH = 7.4): 0.3331668
• Log P: 0.3533506
• 摩尔折射率: 92.6655 cm^3
• 极化性: 34.81107 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -4.24
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2