1-(6-methyl-2-propylpyrimidin-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 576951
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NC(c2ncncc2)C)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NC(c1ccncn1)C
• InChI: InChI=1S/C19H28N6/c1-4-5-18-22-14(2)12-19(24-18)25-10-7-16(8-11-25)23-15(3)17-6-9-20-13-21-17/h6,9,12-13,15-16,23H,4-5,7-8,10-11H2,1-3H3
• InChIKey: TVCHSUXSHIYWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-propylpyrimidin-4-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): -1.3547179
• LogD (pH = 7.4): 1.5761163
• Log P: 2.6753664
• 摩尔折射率: 101.3132 cm^3
• 极化性: 38.375652 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.88
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6