4-(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 833865
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(ncc(CN2CC(N(CC2)C(C)C)CC)cn1)N1CCOCC1
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H31N5O/c1-4-17-14-21(5-6-23(17)15(2)3)13-16-11-19-18(20-12-16)22-7-9-24-10-8-22/h11-12,15,17H,4-10,13-14H2,1-3H3
• InChIKey: AHHRJFUNZLVPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-{5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]pyrimidin-2-yl}morpholine
• 别名: 4-{5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-2-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1193475
• LogD (pH = 7.4): 0.43677434
• Log P: 2.1190617
• 摩尔折射率: 98.8744 cm^3
• 极化性: 37.74339 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.59
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5