5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 740087
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(c2cc(ccc2)C)ccn1)c1cnc(nc1)NCC1OCCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1c1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H21N5O/c1-14-4-2-5-16(10-14)24-8-7-20-18(24)15-11-21-19(22-12-15)23-13-17-6-3-9-25-17/h2,4-5,7-8,10-12,17H,3,6,9,13H2,1H3,(H,21,22,23)
• InChIKey: WVRUBAQMMBJNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-[1-(3-methylphenyl)imidazol-2-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.395206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6498423
• LogD (pH = 7.4): 2.9161236
• Log P: 2.9212449
• 摩尔折射率: 119.208 cm^3
• 极化性: 37.977356 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5