2-tert-butyl-4-hydroxy-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 555530
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(c(C(=O)NC2CCN(Cc3ncccc3)CC2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)19-22-12-16(18(27)24-19)17(26)23-14-7-10-25(11-8-14)13-15-6-4-5-9-21-15/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H,23,26)(H,22,24,27)
• InChIKey: QPKCXMNKCOOWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.890899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4214115
• LogD (pH = 7.4): 2.849024
• Log P: 3.0258
• 摩尔折射率: 104.7032 cm^3
• 极化性: 39.819027 Å^3
• 极化表面积: 91.24 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: 0.7
• LOG S: -1.19
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5