N-[3-(1H-imidazol-1-yl)propyl]-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

• ChemBase编号: 848586
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCCCn1cncc1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCCCn1cncc1
• InChI: InChI=1S/C20H21N7/c1-16-4-2-5-18(12-16)27-14-17(13-24-27)19-6-8-23-20(25-19)22-7-3-10-26-11-9-21-15-26/h2,4-6,8-9,11-15H,3,7,10H2,1H3,(H,22,23,25)
• InChIKey: ZBCKSKDRFAEDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidin-2-amine
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.662763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2653432
• LogD (pH = 7.4): 2.7318072
• Log P: 2.8005018
• 摩尔折射率: 107.8351 cm^3
• 极化性: 41.35439 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 3.49
• LOG S: -4.8
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7