N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 387970
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)c2cnc(nc2)NCC)CCC1)O)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H25N5O4S/c1-3-16-14-17-9-12(10-18-14)13(21)20-7-4-5-15(22,6-8-20)11-19-25(2,23)24/h9-10,19,22H,3-8,11H2,1-2H3,(H,16,17,18)
• InChIKey: AETINHYCVJENKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• 别名: N-[(1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-hydroxy-4-azepanyl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957915
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8679082
• LogD (pH = 7.4): -1.8688717
• Log P: -1.8678074
• 摩尔折射率: 95.7356 cm^3
• 极化性: 36.268627 Å^3
• 极化表面积: 124.52 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: 6
• 质子供体: 3
• Log P: -2.27
• LOG S: -1.28
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5