5-{1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 673290
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n(ccn1)CCCc1cn(nc1)C)c1cnc(nc1)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CCCn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H23N7/c1-23-14-15(11-22-23)5-4-9-24-10-6-19-17(24)16-12-20-18(21-13-16)25-7-2-3-8-25/h6,10-14H,2-5,7-9H2,1H3
• InChIKey: SLSSWSIEQYEPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{1-[3-(1-methylpyrazol-4-yl)propyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazol-2-yl}-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8314772
• LogD (pH = 7.4): 2.2472792
• Log P: 2.2579021
• 摩尔折射率: 120.463 cm^3
• 极化性: 36.928417 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.28
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6