3-methyl-5-[3-(piperazin-1-yl)phenyl]pyridin-2-amine

• ChemBase编号: 537301
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1c(c(cc(c2cc(N3CCNCC3)ccc2)c1)C)N
• Canonical SMILES: Nc1ncc(cc1C)c1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C16H20N4/c1-12-9-14(11-19-16(12)17)13-3-2-4-15(10-13)20-7-5-18-6-8-20/h2-4,9-11,18H,5-8H2,1H3,(H2,17,19)
• InChIKey: IWBLLCIEABDQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[3-(piperazin-1-yl)phenyl]pyridin-2-amine
• IUPAC传统名: 3-methyl-5-[3-(piperazin-1-yl)phenyl]pyridin-2-amine
• 别名: 3-methyl-5-(3-piperazin-1-ylphenyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8425722
• LogD (pH = 7.4): 0.67890584
• Log P: 2.2538671
• 摩尔折射率: 84.2764 cm^3
• 极化性: 32.642105 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.0
• LOG S: -1.86
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2