6-ethyl-N4-[1-(furan-2-carbonyl)piperidin-4-yl]-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 648891
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(nc(cc1NC1CCN(C(=O)c2occc2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(NC2CCN(CC2)C(=O)c2ccco2)nc(n1)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-13-12-16(21-18(20-13)22(2)3)19-14-7-9-23(10-8-14)17(24)15-6-5-11-25-15/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,19,20,21)
• InChIKey: BKDQGIMKVVUEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-[1-(furan-2-carbonyl)piperidin-4-yl]-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-[1-(furan-2-carbonyl)piperidin-4-yl]-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-[1-(2-furoyl)piperidin-4-yl]-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17386182
• LogD (pH = 7.4): 1.4747603
• Log P: 1.9038285
• 摩尔折射率: 99.6063 cm^3
• 极化性: 35.907413 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.49
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5