2-amino-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 560480
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(c1nc(nc(c1)C(C)C)N)N(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1cc(nc(n1)N)C(C)C)C)C
• InChI: InChI=1S/C18H24N4O2/c1-11(2)15-10-16(21-18(19)20-15)17(23)22(4)12(3)13-6-8-14(24-5)9-7-13/h6-12H,1-5H3,(H2,19,20,21)
• InChIKey: KMIVABBZXXSGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[1-(4-methoxyphenyl)ethyl]-N-methylpyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[1-(4-methoxyphenyl)ethyl]-N-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.130447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.941253
• LogD (pH = 7.4): 2.9417017
• Log P: 2.9417074
• 摩尔折射率: 95.156 cm^3
• 极化性: 35.60007 Å^3
• 极化表面积: 81.34 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: 2.51
• LOG S: -3.74
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5