5-ethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-2-amine

• ChemBase编号: 328134
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(ncc(cn1)CC)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CCc1cnc(nc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O/c1-2-15-12-18-16(19-13-15)20-14-17(6-4-3-5-7-17)21-8-10-22-11-9-21/h12-13H,2-11,14H2,1H3,(H,18,19,20)
• InChIKey: VCVVPLXPNXXIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-2-amine
• 别名: 5-ethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.5914135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6791683
• LogD (pH = 7.4): 2.3215349
• Log P: 2.682473
• 摩尔折射率: 90.5017 cm^3
• 极化性: 34.30129 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: 2.67
• LOG S: -2.69
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5