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

• ChemBase编号: 858485
• 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(CCn1cncc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cocc1)N(CCn1cncc1)C
• InChI: InChI=1S/C21H21N5O/c1-16-3-5-17(6-4-16)20-19(18-7-12-27-14-18)13-23-21(24-20)25(2)10-11-26-9-8-22-15-26/h3-9,12-15H,10-11H2,1-2H3
• InChIKey: CGMXCZABESQVKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 106.4924 cm^3
• 极化性: 42.10655 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5421345
• LogD (pH = 7.4): 4.0100374
• Log P: 4.0774603

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.77