4-ethyl-5-methyl-6-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase编号: 452449
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2C)CC)N)CCC1)N1CCCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H28N6O2S/c1-3-14-13(2)15(19-16(17)18-14)20-7-6-10-22(12-11-20)25(23,24)21-8-4-5-9-21/h3-12H2,1-2H3,(H2,17,18,19)
• InChIKey: CUWZXLBBALVRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.78144
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7448113
• LogD (pH = 7.4): 0.5627087
• Log P: 0.97353196
• 摩尔折射率: 101.2672 cm^3
• 极化性: 38.18164 Å^3
• 极化表面积: 95.66 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: 1
• Log P: 0.23
• LOG S: -3.69
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2