N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 757111
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(c(C(=O)NCC(N2CCCC2)c2occc2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C21H22N4O3/c26-20(16-13-22-19(24-21(16)27)15-7-2-1-3-8-15)23-14-17(18-9-6-12-28-18)25-10-4-5-11-25/h1-3,6-9,12-13,17H,4-5,10-11,14H2,(H,23,26)(H,22,24,27)
• InChIKey: DKCAYBXBMXISGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.796914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6098313
• LogD (pH = 7.4): 3.2575529
• Log P: 3.6263347
• 摩尔折射率: 116.6367 cm^3
• 极化性: 40.564625 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.76
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6