N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 429810
• 分子式: C18H23FN6O
• 平均质量: 358.4132232
• 单一同位素质量: 358.19173761
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1nc(nc(n1)N)N(C)C)c1ccc(cc1)F
• Canonical SMILES: Nc1nc(CNC(=O)C2(CC2(C)C)c2ccc(cc2)F)nc(n1)N(C)C
• InChI: InChI=1S/C18H23FN6O/c1-17(2)10-18(17,11-5-7-12(19)8-6-11)14(26)21-9-13-22-15(20)24-16(23-13)25(3)4/h5-8H,9-10H2,1-4H3,(H,21,26)(H2,20,22,23,24)
• InChIKey: POVZUQXPWIECOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.184131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.192909
• LogD (pH = 7.4): 3.2302706
• Log P: 3.230775
• 摩尔折射率: 100.2058 cm^3
• 极化性: 36.276413 Å^3
• 极化表面积: 97.03 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: 2
• Log P: 0.24
• LOG S: -3.33
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5