1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 627282
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(c2c(C)cccc2)CCN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H26N4/c1-3-19-20-10-9-17(21-19)15-22-11-6-12-23(14-13-22)18-8-5-4-7-16(18)2/h4-5,7-10H,3,6,11-15H2,1-2H3
• InChIKey: ACSYCDVPSJBGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8223964
• LogD (pH = 7.4): 3.4050436
• Log P: 3.6912525
• 摩尔折射率: 96.4493 cm^3
• 极化性: 36.50984 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.42
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4