2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 383333
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(CC(=O)N2CCN(Cc3sccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H25N5OS/c1-13-16(14(2)21-18(19)20-13)11-17(24)23-7-4-6-22(8-9-23)12-15-5-3-10-25-15/h3,5,10H,4,6-9,11-12H2,1-2H3,(H2,19,20,21)
• InChIKey: OMCAYTDAFSNDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6320775
• LogD (pH = 7.4): 0.2845679
• Log P: 0.9849275
• 摩尔折射率: 101.8929 cm^3
• 极化性: 38.198353 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4