2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine

• ChemBase编号: 440190
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(N2CCN(c3cc(ncc3)C)CCC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C15H20N6/c1-12-11-13(3-5-17-12)20-7-2-8-21(10-9-20)15-18-6-4-14(16)19-15/h3-6,11H,2,7-10H2,1H3,(H2,16,18,19)
• InChIKey: ZVMDMCNFDTXLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• 别名: 2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3935002
• LogD (pH = 7.4): -0.122967035
• Log P: 1.3139942
• 摩尔折射率: 85.9594 cm^3
• 极化性: 30.889872 Å^3
• 极化表面积: 71.17 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: 2.28
• LOG S: -3.22
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2