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

• ChemBase编号: 358649
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1c(N2CCC(C(N3CCN(CC3)C)C)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C17H30N6O/c1-13(22-10-8-21(2)9-11-22)14-4-6-23(7-5-14)15-12-16(24-3)20-17(18)19-15/h12-14H,4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: LWDNCIXFZXMGKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.355642
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.868248
• LogD (pH = 7.4): -0.40512237
• Log P: 1.7899847
• 摩尔折射率: 99.6255 cm^3
• 极化性: 37.030148 Å^3
• 极化表面积: 70.75 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: 1.31
• LOG S: -1.75
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4