6-ethyl-2-(morpholin-4-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 540118
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c(nn(c1C)C)C)C(Nc1nc(nc(c1)CC)N1CCOCC1)C
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H28N6O/c1-6-15-11-16(21-18(20-15)24-7-9-25-10-8-24)19-12(2)17-13(3)22-23(5)14(17)4/h11-12H,6-10H2,1-5H3,(H,19,20,21)
• InChIKey: WJBBTPSPCRRSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-[1-(trimethylpyrazol-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-ethyl-2-morpholin-4-yl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.529762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7487024
• LogD (pH = 7.4): 2.0754108
• Log P: 2.4170463
• 摩尔折射率: 113.5731 cm^3
• 极化性: 37.124405 Å^3
• 极化表面积: 68.1 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: 2.4
• LOG S: -3.76
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5