4-{5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 352950
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(ncc(C(=O)N2CCC(c3n(ccn3)CC)CC2)cn1)N1CCOCC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-23-8-5-20-17(23)15-3-6-24(7-4-15)18(26)16-13-21-19(22-14-16)25-9-11-27-12-10-25/h5,8,13-15H,2-4,6-7,9-12H2,1H3
• InChIKey: MNVJPDZGJXPVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08828202
• LogD (pH = 7.4): 0.74003667
• Log P: 0.7708382
• 摩尔折射率: 103.8802 cm^3
• 极化性: 38.372353 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4