N,N-dimethyl-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrazin-2-amine

• ChemBase编号: 727532
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2CCN(Cc3ccncc3)CCC2)cncc1N(C)C
• Canonical SMILES: CN(c1cncc(n1)N1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C17H24N6/c1-21(2)16-12-19-13-17(20-16)23-9-3-8-22(10-11-23)14-15-4-6-18-7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: ARHQTUFHRBHZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrazin-2-amine
• 别名: N,N-dimethyl-6-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1804756
• LogD (pH = 7.4): 0.5920579
• Log P: 1.3567837
• 摩尔折射率: 94.5996 cm^3
• 极化性: 35.036545 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -0.84
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4