1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 848578
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(N2CCN(Cc3cnccc3)CCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H25N5/c1-18-15-21(25-22(24-18)20-8-3-2-4-9-20)27-12-6-11-26(13-14-27)17-19-7-5-10-23-16-19/h2-5,7-10,15-16H,6,11-14,17H2,1H3
• InChIKey: UAQJDDKPBTYFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(6-methyl-2-phenyl-4-pyrimidinyl)-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): 0.56225926
• LogD (pH = 7.4): 2.9071233
• Log P: 3.8200405
• 摩尔折射率: 120.8382 cm^3
• 极化性: 42.291176 Å^3
• 极化表面积: 45.15 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: 2.64
• LOG S: -1.77
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4