5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 737499
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(CN(C(=O)c2cnc(cc2)N)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C19H24N4O2/c1-19(2)13-22(18(24)14-8-9-17(20)21-12-14)10-11-23(19)15-6-4-5-7-16(15)25-3/h4-9,12H,10-11,13H2,1-3H3,(H2,20,21)
• InChIKey: WCCGPUOWEFJCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-2-amine
• 别名: 5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9120085
• LogD (pH = 7.4): 2.0938776
• Log P: 2.0968175
• 摩尔折射率: 99.8556 cm^3
• 极化性: 36.97776 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.33
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3