4-(5-{1-[(2,6-dimethylpyridin-4-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 422342
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(Cc2cc(nc(c2)C)C)ccn1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: Cc1cc(cc(n1)C)Cn1ccnc1c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O/c1-14-9-16(10-15(2)23-14)13-25-4-3-20-18(25)17-11-21-19(22-12-17)24-5-7-26-8-6-24/h3-4,9-12H,5-8,13H2,1-2H3
• InChIKey: KZUJYSLLHSWEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(2,6-dimethylpyridin-4-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[(2,6-dimethylpyridin-4-yl)methyl]imidazol-2-yl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{1-[(2,6-dimethylpyridin-4-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18566424
• LogD (pH = 7.4): 1.3738515
• Log P: 1.5175822
• 摩尔折射率: 110.7632 cm^3
• 极化性: 38.076077 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.78
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4