2-amino-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 353783
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2c(nc(nc2)N)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1C)N)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-4-5-10-7-19(23(3,21)22)8-12(10)18-13(20)11-6-16-14(15)17-9(11)2/h6,10,12H,4-5,7-8H2,1-3H3,(H,18,20)(H2,15,16,17)/t10-,12-/m0/s1
• InChIKey: XOBJEHBSWWJEEY-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.215366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.83953035
• LogD (pH = 7.4): -0.8375035
• Log P: -0.8374775
• 摩尔折射率: 88.0116 cm^3
• 极化性: 33.697487 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: 0.69
• LOG S: -2.28
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 4