N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 316262
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N(C(=O)c1cnc(nc1)NC(C)C)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N(C(C(C)C)C)Cc1ccco1)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)14(5)22(11-16-7-6-8-24-16)17(23)15-9-19-18(20-10-15)21-13(3)4/h6-10,12-14H,11H2,1-5H3,(H,19,20,21)
• InChIKey: DTXIGCWKODKQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(isopropylamino)-N-(3-methylbutan-2-yl)pyrimidine-5-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.862246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7181926
• LogD (pH = 7.4): 2.718272
• Log P: 2.718273
• 摩尔折射率: 96.0678 cm^3
• 极化性: 35.552494 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.47
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7