4-(4-methanesulfonyl-1,4-diazepan-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 332092
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: CN(c1nc(C)c(c(n1)N1CCCN(CC1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H25N5O2S/c1-11-12(2)15-14(17(3)4)16-13(11)18-7-6-8-19(10-9-18)22(5,20)21/h6-10H2,1-5H3
• InChIKey: ZWICMEHQCVYBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonyl-1,4-diazepan-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-(4-methanesulfonyl-1,4-diazepan-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-[4-(methylsulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8415081
• LogD (pH = 7.4): 0.4847815
• Log P: 0.81287074
• 摩尔折射率: 90.2594 cm^3
• 极化性: 33.70309 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.81
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2