1-[(2-phenylpyrimidin-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 623267
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(ncc(CN2CCN(Cc3cnccc3)CCC2)cn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc(cn1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H25N5/c1-2-7-21(8-3-1)22-24-15-20(16-25-22)18-27-11-5-10-26(12-13-27)17-19-6-4-9-23-14-19/h1-4,6-9,14-16H,5,10-13,17-18H2
• InChIKey: DQMLFYUVJLAZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-phenylpyrimidin-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-phenylpyrimidin-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(2-phenyl-5-pyrimidinyl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24017823
• LogD (pH = 7.4): 1.5711796
• Log P: 2.7225144
• 摩尔折射率: 120.0473 cm^3
• 极化性: 42.775036 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.02
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5