N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 479159
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1c(c(C(=O)NCC(c2occc2)N(CC)CC)cnc1c1sccc1)O
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)c1cnc(nc1O)c1cccs1)CC
• InChI: InChI=1S/C19H22N4O3S/c1-3-23(4-2)14(15-7-5-9-26-15)12-21-18(24)13-11-20-17(22-19(13)25)16-8-6-10-27-16/h5-11,14H,3-4,12H2,1-2H3,(H,21,24)(H,20,22,25)
• InChIKey: DYMWJRWYRQXHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.698484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0926721
• LogD (pH = 7.4): 2.8664405
• Log P: 3.59046
• 摩尔折射率: 115.4828 cm^3
• 极化性: 39.99187 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.6
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8