N4,N4-diethyl-N6-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-2,4,6-triamine

• ChemBase编号: 525729
• 分子式: C14H26N6O3S
• 平均质量: 358.45964
• 单一同位素质量: 358.17870972
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(nc(c1)N(CC)CC)N)C
• Canonical SMILES: CCN(c1cc(NCC2OCCN(C2)S(=O)(=O)C)nc(n1)N)CC
• InChI: InChI=1S/C14H26N6O3S/c1-4-19(5-2)13-8-12(17-14(15)18-13)16-9-11-10-20(6-7-23-11)24(3,21)22/h8,11H,4-7,9-10H2,1-3H3,(H3,15,16,17,18)
• InChIKey: LZJPKQRPXCGFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-diethyl-N6-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-2,4,6-triamine
• IUPAC传统名: N4,N4-diethyl-N6-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-2,4,6-triamine
• 别名: N~4~,N~4~-diethyl-N~6~-{[4-(methylsulfonyl)morpholin-2-yl]methyl}pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.05177
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4288374
• LogD (pH = 7.4): -0.18087344
• Log P: -0.03520723
• 摩尔折射率: 96.7513 cm^3
• 极化性: 35.73886 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 6