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

• ChemBase编号: 345084
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-13-11-17(14-5-4-6-14)24-20(22-13)25-10-8-15(18(26)12-25)23-19(27)16-7-2-3-9-21-16/h2-3,7,9,11,14-15,18,26H,4-6,8,10,12H2,1H3,(H,23,27)/t15-,18-/m1/s1
• InChIKey: OKYUTGYIQFVNQS-CRAIPNDOSA-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6302767
• LogD (pH = 7.4): 1.6850071
• Log P: 1.6857526
• 摩尔折射率: 102.3444 cm^3
• 极化性: 38.654095 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4