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

• ChemBase编号: 656424
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(c(n(c1)CCCN1CCCC1)c1cnc(nc1)OC)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)c1n(CCCN2CCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-27-21-22-14-18(15-23-21)20-19(17-8-3-2-4-9-17)24-16-26(20)13-7-12-25-10-5-6-11-25/h2-4,8-9,14-16H,5-7,10-13H2,1H3
• InChIKey: NKMCDCVBKOPSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{4-phenyl-1-[3-(pyrrolidin-1-yl)propyl]-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{5-phenyl-3-[3-(pyrrolidin-1-yl)propyl]imidazol-4-yl}pyrimidine
• 别名: 2-methoxy-5-[4-phenyl-1-(3-pyrrolidin-1-ylpropyl)-1H-imidazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.799842
• LogD (pH = 7.4): 0.15979931
• Log P: 2.76076
• 摩尔折射率: 107.1864 cm^3
• 极化性: 43.44878 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.52
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7