5-(furan-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

• ChemBase编号: 549515
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cocc1)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cocc1)N(Cc1nccn1C)C
• InChI: InChI=1S/C21H21N5O/c1-15-4-6-16(7-5-15)20-18(17-8-11-27-14-17)12-23-21(24-20)26(3)13-19-22-9-10-25(19)2/h4-12,14H,13H2,1-3H3
• InChIKey: ZBSCPALPTNZOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• IUPAC传统名: 5-(furan-3-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• 别名: 5-(3-furyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.521507
• LogD (pH = 7.4): 4.055666
• Log P: 4.073379
• 摩尔折射率: 106.343 cm^3
• 极化性: 42.104115 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.61
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5