N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 319644
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(ncc(C(=O)NCC(Cc2occc2)CO)cn1)Nc1ccccc1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c24-13-14(9-17-7-4-8-26-17)10-20-18(25)15-11-21-19(22-12-15)23-16-5-2-1-3-6-16/h1-8,11-12,14,24H,9-10,13H2,(H,20,25)(H,21,22,23)
• InChIKey: LWQFYSDWTXWZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.755889
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5746512
• LogD (pH = 7.4): 1.5746548
• Log P: 1.5746567
• 摩尔折射率: 97.9446 cm^3
• 极化性: 36.570873 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.93
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 8