4,6-dimethyl-2-{[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}pyrimidine

• ChemBase编号: 450110
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(Cc2nc(cc(n2)C)C)ccn1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1cc(C)nc(n1)Cn1ccnc1c1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H20N4O2/c1-12-8-16-17(25-7-6-24-16)10-15(12)19-20-4-5-23(19)11-18-21-13(2)9-14(3)22-18/h4-5,8-10H,6-7,11H2,1-3H3
• InChIKey: AEHRGPJKBOQHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]methyl}pyrimidine
• 别名: 4,6-dimethyl-2-{[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1036844
• LogD (pH = 7.4): 2.6855314
• Log P: 2.7055182
• 摩尔折射率: 104.9803 cm^3
• 极化性: 36.569656 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.15
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3