4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 577994
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H21N5O/c1-12-9-15(10-13(2)20-12)21-5-7-22(8-6-21)17(23)14-3-4-19-16(18)11-14/h3-4,9-11H,5-8H2,1-2H3,(H2,18,19)
• InChIKey: PIMBKCJITUQZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyridin-2-amine
• 别名: 4-{[4-(2,6-dimethyl-4-pyridinyl)-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): -1.4295264
• LogD (pH = 7.4): -1.0114316
• Log P: 0.6024051
• 摩尔折射率: 91.3615 cm^3
• 极化性: 33.406425 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.91
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2