N-{2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine

• ChemBase编号: 386951
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(n(ccn1)CCNc1c(cncc1)C)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1CCNc1ccncc1C
• InChI: InChI=1S/C16H18N6O/c1-12-9-17-4-3-14(12)18-5-7-22-8-6-19-15(22)13-10-20-16(23-2)21-11-13/h3-4,6,8-11H,5,7H2,1-2H3,(H,17,18)
• InChIKey: LGMDKPNSOUFWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine
• IUPAC传统名: N-{2-[2-(2-methoxypyrimidin-5-yl)imidazol-1-yl]ethyl}-3-methylpyridin-4-amine
• 别名: N-{2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10634487
• LogD (pH = 7.4): 0.32984206
• Log P: 1.2710744
• 摩尔折射率: 99.2517 cm^3
• 极化性: 33.352184 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.63
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6