1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 671389
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C18H26N4S/c1-4-17-14(2)19-15(3)20-18(17)22-9-6-8-21(10-11-22)13-16-7-5-12-23-16/h5,7,12H,4,6,8-11,13H2,1-3H3
• InChIKey: MSOAVVFCZNHMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10298252
• LogD (pH = 7.4): 2.780982
• Log P: 4.0416117
• 摩尔折射率: 98.7405 cm^3
• 极化性: 36.897243 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: 3.24
• LOG S: -3.37
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4