4-(propan-2-yl)-6-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 391307
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)C(C)C)N)CC1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H26N6O2S/c1-12(2)13-11-14(18-15(16)17-13)19-7-9-21(10-8-19)24(22,23)20-5-3-4-6-20/h11-12H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: FOEVAZBKPFWGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-isopropyl-6-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.968744
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.800042
• LogD (pH = 7.4): 0.49174678
• Log P: 0.9431371
• 摩尔折射率: 95.9351 cm^3
• 极化性: 36.422516 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: -0.33
• LOG S: -3.06
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2