N-[(3R,4R)-3-hydroxy-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 607511
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1nnc(s1)C(C)C
• InChI: InChI=1S/C15H20N6O2S/c1-9(2)14-19-20-15(24-14)21-6-3-10(12(22)8-21)18-13(23)11-7-16-4-5-17-11/h4-5,7,9-10,12,22H,3,6,8H2,1-2H3,(H,18,23)/t10-,12-/m1/s1
• InChIKey: SYATVLKVNHQPQN-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500568
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.051566835
• LogD (pH = 7.4): 0.05158174
• Log P: 0.051582247
• 摩尔折射率: 90.8406 cm^3
• 极化性: 33.686295 Å^3
• 极化表面积: 104.13 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: -0.63
• LOG S: -2.51
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4