1-(4,6-dimethylpyrimidin-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 860028
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(N2CCC(NC(c3ncncc3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NC(c1ccncn1)C
• InChI: InChI=1S/C17H24N6/c1-12-10-13(2)21-17(20-12)23-8-5-15(6-9-23)22-14(3)16-4-7-18-11-19-16/h4,7,10-11,14-15,22H,5-6,8-9H2,1-3H3
• InChIKey: QUVXDTDKGPYWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-(1-pyrimidin-4-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6310511
• LogD (pH = 7.4): 0.19205675
• Log P: 1.1942627
• 摩尔折射率: 91.6849 cm^3
• 极化性: 34.694935 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 1.58
• LOG S: -1.82
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4