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

• ChemBase编号: 698023
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C19H34N6/c1-15(24-12-10-23(3)11-13-24)17-5-8-25(9-6-17)19-14-18(4-7-20)21-16(2)22-19/h14-15,17H,4-13,20H2,1-3H3
• InChIKey: YQAYKFJBGUCLEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.2586703
• LogD (pH = 7.4): -2.675902
• Log P: 1.565801
• 摩尔折射率: 105.4774 cm^3
• 极化性: 40.270008 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.65
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5