N-[(3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 671321
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2c(nc(nc2C)N)C)C1)C(C)C)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-9(2)13-7-21(8-14(13)20-25(5,23)24)15(22)6-12-10(3)18-16(17)19-11(12)4/h9,13-14,20H,6-8H2,1-5H3,(H2,17,18,19)/t13-,14+/m0/s1
• InChIKey: QBPPZTXINRYTAP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0546535
• LogD (pH = 7.4): -0.8865217
• Log P: -0.8834915
• 摩尔折射率: 96.6021 cm^3
• 极化性: 37.481926 Å^3
• 极化表面积: 118.28 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.39
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 4