N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 400005
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C2(CNc3cc(ncn3)C(C)C)CCCCC2)CCOCC1
• Canonical SMILES: CC(c1ncnc(c1)NCC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C18H30N4O/c1-15(2)16-12-17(21-14-20-16)19-13-18(6-4-3-5-7-18)22-8-10-23-11-9-22/h12,14-15H,3-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: MOYOILJFULJRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-4-amine
• 别名: 6-isopropyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.571936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73922294
• LogD (pH = 7.4): 2.6142032
• Log P: 3.0150468
• 摩尔折射率: 95.0199 cm^3
• 极化性: 36.137623 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: 3.17
• LOG S: -3.22
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5