3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 382596
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: COC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c1-25-15-6-8-21(11-15)26(23,24)16-4-2-3-13(9-16)17(22)19-10-14-5-7-18-12-20-14/h2-5,7,9,12,15H,6,8,10-11H2,1H3,(H,19,22)
• InChIKey: KSHWXSQGOYZORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(3-methoxypyrrolidin-1-ylsulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.81037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.115417
• LogD (pH = 7.4): -0.11539436
• Log P: -0.115393914
• 摩尔折射率: 96.3492 cm^3
• 极化性: 37.32562 Å^3
• 极化表面积: 101.49 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: 1
• Log P: -0.44
• LOG S: -2.88
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5