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

• ChemBase编号: 865644
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H32N6/c1-16-24-20(18-6-9-22-10-7-18)15-21(25-16)27-12-4-3-5-19(27)8-13-26-14-11-23-17(26)2/h11,14-15,18-19,22H,3-10,12-13H2,1-2H3
• InChIKey: JBAHFXNHLOMPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9257196
• LogD (pH = 7.4): -0.13706572
• Log P: 2.6119294
• 摩尔折射率: 110.1707 cm^3
• 极化性: 41.61955 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.14
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5