4-cyclobutyl-6-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 841680
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H26N6/c1-14-12-16(15-4-3-5-15)21-18(20-14)24-10-8-23(9-11-24)13-17-19-6-7-22(17)2/h6-7,12,15H,3-5,8-11,13H2,1-2H3
• InChIKey: NAUGGLDORMZRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclobutyl-6-methyl-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-cyclobutyl-6-methyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3127478
• LogD (pH = 7.4): 2.0449398
• Log P: 2.0736358
• 摩尔折射率: 96.1213 cm^3
• 极化性: 36.172585 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.08
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4