N-{1-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 446976
• 分子式: C14H26N6O2S
• 平均质量: 342.46024
• 单一同位素质量: 342.1837951
• SMILES: n1c(nc(cc1N1CCC(NS(=O)(=O)C)CC1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(cc(n1)N)N1CCC(CC1)NS(=O)(=O)C)CC
• InChI: InChI=1S/C14H26N6O2S/c1-4-19(5-2)14-16-12(15)10-13(17-14)20-8-6-11(7-9-20)18-23(3,21)22/h10-11,18H,4-9H2,1-3H3,(H2,15,16,17)
• InChIKey: ULKIXISPOTXKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.525011
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.69472605
• LogD (pH = 7.4): 0.44717646
• Log P: 0.54327744
• 摩尔折射率: 94.7767 cm^3
• 极化性: 35.0056 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.02
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5