N-[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 671211
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C19H24N6O2/c1-12-9-15(13-3-2-4-13)24-19(22-12)25-8-5-14(17(26)11-25)23-18(27)16-10-20-6-7-21-16/h6-7,9-10,13-14,17,26H,2-5,8,11H2,1H3,(H,23,27)/t14-,17-/m1/s1
• InChIKey: XHJQOKRYJJJFAC-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500317
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.412621
• LogD (pH = 7.4): 0.46733463
• Log P: 0.4680802
• 摩尔折射率: 100.1875 cm^3
• 极化性: 37.787746 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: 1.5
• LOG S: -3.17
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4