4-({4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}methyl)morpholine

• ChemBase编号: 331266
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c12C(NCCc2[nH]cn1)(CN1CCOCC1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)CN1CCOCC1
• InChI: InChI=1S/C12H20N4O/c1-12(8-16-4-6-17-7-5-16)11-10(2-3-15-12)13-9-14-11/h9,15H,2-8H2,1H3,(H,13,14)
• InChIKey: MTWLMNCDEKNCJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5138223
• LogD (pH = 7.4): -0.92847323
• Log P: -0.32934907
• 摩尔折射率: 66.5883 cm^3
• 极化性: 25.92322 Å^3
• 极化表面积: 53.18 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: 0.28
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 2