N-[(3S,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 369656
• 分子式: C12H22N6O2S
• 平均质量: 314.40708
• 单一同位素质量: 314.15249497
• SMILES: N1(c2nc(nc(c2)N)N)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C12H22N6O2S/c1-7(2)8-5-18(6-9(8)17-21(3,19)20)11-4-10(13)15-12(14)16-11/h4,7-9,17H,5-6H2,1-3H3,(H4,13,14,15,16)/t8-,9+/m0/s1
• InChIKey: GIFLSOXPVMQAAB-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(2,6-diamino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.372954
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4231563
• LogD (pH = 7.4): -0.13488603
• Log P: 0.04364328
• 摩尔折射率: 84.2519 cm^3
• 极化性: 31.34672 Å^3
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.76
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 3