2-amino-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 760693
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C19H20N4O3/c20-19-22-11-16(17(23-19)14-5-2-1-3-6-14)18(25)21-10-13(12-24)9-15-7-4-8-26-15/h1-8,11,13,24H,9-10,12H2,(H,21,25)(H2,20,22,23)
• InChIKey: YTRWDPVUBKPVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.486752
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3376211
• LogD (pH = 7.4): 1.3388648
• Log P: 1.3388807
• 摩尔折射率: 98.923 cm^3
• 极化性: 37.909172 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.94
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 7