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

• ChemBase编号: 387738
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: c1(N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C(C)C)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H25N5O2S/c1-9(2)11-7-19(8-12(11)18-22(5,20)21)14-16-10(3)6-13(15-4)17-14/h6,9,11-12,18H,7-8H2,1-5H3,(H,15,16,17)/t11-,12+/m1/s1
• InChIKey: XGNAFLZJRBSDMA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.342026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0653417
• LogD (pH = 7.4): 0.19389088
• Log P: 0.71118593
• 摩尔折射率: 89.3229 cm^3
• 极化性: 33.777733 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.9
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4