N-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 774290
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NC1CCN(c2c(c(ncn2)Oc2c(nccc2)C)C)CC1)C
• Canonical SMILES: Cc1c(ncnc1Oc1cccnc1C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-16(22-9-6-14(7-10-22)21-26(3,23)24)19-11-20-17(12)25-15-5-4-8-18-13(15)2/h4-5,8,11,14,21H,6-7,9-10H2,1-3H3
• InChIKey: FCCBVXHTBCXODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.525002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53138465
• LogD (pH = 7.4): 0.7944473
• Log P: 0.7991639
• 摩尔折射率: 99.9211 cm^3
• 极化性: 38.323936 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 4