3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 828822
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(c(nccc1)N)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C17H23N5/c1-14-12-16(5-7-19-14)22-9-3-8-21(10-11-22)13-15-4-2-6-20-17(15)18/h2,4-7,12H,3,8-11,13H2,1H3,(H2,18,20)
• InChIKey: QHJFAGVAEHWBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9366336
• LogD (pH = 7.4): -0.9280999
• Log P: 1.174399
• 摩尔折射率: 91.3063 cm^3
• 极化性: 34.015335 Å^3
• 极化表面积: 58.28 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: 1.45
• LOG S: -1.6
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3