N,N-dimethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 562019
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: c1(ncc(CN2CCN(C3CCN(CC3)C)CC2)cn1)N(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H30N6/c1-20(2)17-18-12-15(13-19-17)14-22-8-10-23(11-9-22)16-4-6-21(3)7-5-16/h12-13,16H,4-11,14H2,1-3H3
• InChIKey: HPLWVJGDAZDQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1618137
• LogD (pH = 7.4): -1.2914628
• Log P: 0.65188783
• 摩尔折射率: 97.1408 cm^3
• 极化性: 36.74071 Å^3
• 极化表面积: 38.74 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.83
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 4