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

• ChemBase编号: 769671
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)NCC)CCC1)N1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H28N6O2S/c1-2-17-16-18-12-15(13-19-16)14-20-6-5-9-22(11-10-20)25(23,24)21-7-3-4-8-21/h12-13H,2-11,14H2,1H3,(H,17,18,19)
• InChIKey: YZPLAEKYGTYXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.364378
• LogD (pH = 7.4): -0.5099407
• Log P: -0.474388
• 摩尔折射率: 101.0502 cm^3
• 极化性: 38.70845 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.39
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4