4,5-dimethyl-6-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 564535
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c(c(ncn1)C)C)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1c(C)ncnc1N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C17H25N5/c1-13-14(2)19-12-20-17(13)22-9-5-16(6-10-22)4-8-21-11-7-18-15(21)3/h7,11-12,16H,4-6,8-10H2,1-3H3
• InChIKey: RNNWZMDGKBJZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7738933
• LogD (pH = 7.4): 2.0063317
• Log P: 2.2623973
• 摩尔折射率: 90.4063 cm^3
• 极化性: 33.455673 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4