N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 314923
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)NCC(Cc2occc2)CO)cnc(nc1)c1ccncc1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H18N4O3/c23-12-13(8-16-2-1-7-25-16)9-22-18(24)15-10-20-17(21-11-15)14-3-5-19-6-4-14/h1-7,10-11,13,23H,8-9,12H2,(H,22,24)
• InChIKey: NEGFUUZBYZJFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.136497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52527595
• LogD (pH = 7.4): 0.52720547
• Log P: 0.52723086
• 摩尔折射率: 102.7666 cm^3
• 极化性: 35.215015 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.09
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 7