4,5-dimethyl-6-[4-(piperidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase编号: 331380
• 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)C)N)CCC1)N1CCCCC1
• Canonical SMILES: Nc1nc(N2CCCN(CC2)S(=O)(=O)N2CCCCC2)c(c(n1)C)C
• InChI: InChI=1S/C16H28N6O2S/c1-13-14(2)18-16(17)19-15(13)20-7-6-10-22(12-11-20)25(23,24)21-8-4-3-5-9-21/h3-12H2,1-2H3,(H2,17,18,19)
• InChIKey: PAXIBFNATGRBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(piperidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4,5-dimethyl-6-[4-(piperidine-1-sulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: 4,5-dimethyl-6-[4-(piperidin-1-ylsulfonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.804142
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0600135
• LogD (pH = 7.4): 0.19841222
• Log P: 0.7175648
• 摩尔折射率: 101.2413 cm^3
• 极化性: 38.182102 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.69
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 1