N-[(3R,4R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 324969
• 分子式: C16H20FN7O2
• 平均质量: 361.3741032
• 单一同位素质量: 361.16625114
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)ncc(c1N(C)C)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H20FN7O2/c1-23(2)14-10(17)7-20-16(22-14)24-6-3-11(13(25)9-24)21-15(26)12-8-18-4-5-19-12/h4-5,7-8,11,13,25H,3,6,9H2,1-2H3,(H,21,26)/t11-,13-/m1/s1
• InChIKey: ISNRKPNEQSBKOM-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500317
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.30400884
• LogD (pH = 7.4): -0.17575209
• Log P: -0.17382172
• 摩尔折射率: 93.9628 cm^3
• 极化性: 34.07423 Å^3
• 极化表面积: 107.37 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: 2
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 4