N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 590599
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C(=O)(c1cnc(nc1)CC)NCC(c1occc1)N(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1ccco1)N(C)C
• InChI: InChI=1S/C15H20N4O2/c1-4-14-16-8-11(9-17-14)15(20)18-10-12(19(2)3)13-6-5-7-21-13/h5-9,12H,4,10H2,1-3H3,(H,18,20)
• InChIKey: IRIAASWMDZWCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.175671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9218481
• LogD (pH = 7.4): 0.7134569
• Log P: 1.059967
• 摩尔折射率: 80.6415 cm^3
• 极化性: 30.345358 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.91
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6