4-methyl-6-{4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 707456
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(N2CCN(C3CCN(c4c(C)cccc4)CC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H30N6/c1-16-5-3-4-6-19(16)26-9-7-18(8-10-26)25-11-13-27(14-12-25)20-15-17(2)23-21(22)24-20/h3-6,15,18H,7-14H2,1-2H3,(H2,22,23,24)
• InChIKey: IUVKEFMVJKBZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0483329
• LogD (pH = 7.4): 1.751224
• Log P: 3.0119343
• 摩尔折射率: 113.7432 cm^3
• 极化性: 41.72327 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.19
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3