N-[(3R,4R)-3-hydroxy-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 695155
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(nc(ccn1)OC)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: COc1ccnc(n1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C15H18N6O3/c1-24-13-2-4-18-15(20-13)21-7-3-10(12(22)9-21)19-14(23)11-8-16-5-6-17-11/h2,4-6,8,10,12,22H,3,7,9H2,1H3,(H,19,23)/t10-,12-/m1/s1
• InChIKey: WUEORCDONUXJNZ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(4-methoxypyrimidin-2-yl)piperidin-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): -0.6295009
• LogD (pH = 7.4): -0.5828697
• Log P: -0.5822388
• 摩尔折射率: 85.781 cm^3
• 极化性: 32.050896 Å^3
• 极化表面积: 113.36 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: 7
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.02
• 极化表面积: 113.36 Å^2
• 可自由旋转的化学键: 4