{imidazo[1,2-a]pyrimidin-6-ylmethyl}(2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 768802
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12n(cc(cn1)CN(Cc1ccc(cc1)C)CCOC)ccn2
• Canonical SMILES: COCCN(Cc1cnc2n(c1)ccn2)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O/c1-15-3-5-16(6-4-15)12-21(9-10-23-2)13-17-11-20-18-19-7-8-22(18)14-17/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: MTCBWFOZTOWPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyrimidin-6-ylmethyl}(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: {imidazo[1,2-a]pyrimidin-6-ylmethyl}(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: (imidazo[1,2-a]pyrimidin-6-ylmethyl)(2-methoxyethyl)(4-methylbenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2706525
• LogD (pH = 7.4): 1.4446998
• Log P: 1.9396107
• 摩尔折射率: 94.0296 cm^3
• 极化性: 35.18979 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.38
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 7