5-ethyl-2-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidin-4-amine

• ChemBase编号: 376199
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(ncc1CC)C)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: CCc1cnc(nc1NC1(CCCC1)CN1CCOCC1)C
• InChI: InChI=1S/C17H28N4O/c1-3-15-12-18-14(2)19-16(15)20-17(6-4-5-7-17)13-21-8-10-22-11-9-21/h12H,3-11,13H2,1-2H3,(H,18,19,20)
• InChIKey: GJXDRUYRHAOYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.845076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29213116
• LogD (pH = 7.4): 2.2053854
• Log P: 2.4474514
• 摩尔折射率: 90.8926 cm^3
• 极化性: 34.220875 Å^3
• 极化表面积: 50.28 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: 3.7
• LOG S: -3.58
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5