N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 776648
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(c(C(=O)NC2CCN(Cc3occc3)CC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H22N4O3/c26-20(18-13-22-19(24-21(18)27)15-5-2-1-3-6-15)23-16-8-10-25(11-9-16)14-17-7-4-12-28-17/h1-7,12-13,16H,8-11,14H2,(H,23,26)(H,22,24,27)
• InChIKey: ASGKSRDMXLJKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.805541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8600545
• LogD (pH = 7.4): 2.6129718
• Log P: 3.2238464
• 摩尔折射率: 116.8575 cm^3
• 极化性: 40.56512 Å^3
• 极化表面积: 91.49 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: 2.01
• LOG S: -3.68
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5