4-[1-(1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 414462
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1nc2n(c1)cc(cn2)Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-13(22-6-8-26-9-7-22)14-2-4-23(5-3-14)17(25)16-12-24-11-15(19)10-20-18(24)21-16/h10-14H,2-9H2,1H3
• InChIKey: NTLMMYRJAZOIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]morpholine
• 别名: 6-chloro-2-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8118697
• LogD (pH = 7.4): -0.03845397
• Log P: 0.7806638
• 摩尔折射率: 101.8566 cm^3
• 极化性: 38.21539 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.42
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3