1-methanesulfonyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 749450
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cnc(nc2)N2CCOCC2)CCC1)C
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O4S/c1-25(22,23)20-4-2-3-18(5-6-20)14(21)13-11-16-15(17-12-13)19-7-9-24-10-8-19/h11-12H,2-10H2,1H3
• InChIKey: WINIIKBNKHSBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methanesulfonyl-4-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-(methylsulfonyl)-4-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.45498
• LogD (pH = 7.4): -1.4549309
• Log P: -1.4549302
• 摩尔折射率: 93.8309 cm^3
• 极化性: 35.62837 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.41
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2