1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 666394
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(ncc(CN2CCN(Cc3ccncc3)CCC2)cn1)c1ncccc1
• Canonical SMILES: n1ccc(cc1)CN1CCCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H24N6/c1-2-7-23-20(4-1)21-24-14-19(15-25-21)17-27-11-3-10-26(12-13-27)16-18-5-8-22-9-6-18/h1-2,4-9,14-15H,3,10-13,16-17H2
• InChIKey: PWMGGRJBVPKVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(pyridin-4-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1243829
• LogD (pH = 7.4): 0.6889243
• Log P: 1.8758602
• 摩尔折射率: 117.5184 cm^3
• 极化性: 41.859398 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -0.1
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5