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

• ChemBase编号: 412553
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nc(nc(c1)N)C)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Nc1nc(C)nc(c1)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C16H24N6/c1-12-19-15(17)11-16(20-12)22-8-4-14(5-9-22)3-7-21-10-6-18-13(21)2/h6,10-11,14H,3-5,7-9H2,1-2H3,(H2,17,19,20)
• InChIKey: VIOHMHSQZUNWEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3144115
• LogD (pH = 7.4): 0.9180225
• Log P: 2.120405
• 摩尔折射率: 90.4119 cm^3
• 极化性: 32.83074 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 1.1
• LOG S: -3.39
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4