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

• ChemBase编号: 422611
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1)C
• InChI: InChI=1S/C18H24N6O2/c1-3-4-13-9-21-12(2)22-17(13)24-8-5-14(16(25)11-24)23-18(26)15-10-19-6-7-20-15/h6-7,9-10,14,16,25H,3-5,8,11H2,1-2H3,(H,23,26)/t14-,16-/m1/s1
• InChIKey: DCAUFVRYUBXXDC-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500871
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.14665753
• LogD (pH = 7.4): 0.7617915
• Log P: 0.78035885
• 摩尔折射率: 98.2394 cm^3
• 极化性: 36.670883 Å^3
• 极化表面积: 104.13 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: 2
• Log P: 0.23
• LOG S: -3.31
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 5