N-[(3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 826292
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H25N5O3S/c1-5-16-15-17-6-11(7-18-15)14(21)20-8-12(10(2)3)13(9-20)19-24(4,22)23/h6-7,10,12-13,19H,5,8-9H2,1-4H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: JSELNSRGRZCIRU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.399707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4679773
• LogD (pH = 7.4): -0.46827114
• Log P: -0.46788523
• 摩尔折射率: 93.6097 cm^3
• 极化性: 35.59856 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.48
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5